(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(1,4-dihydro-2,3-benzoxazin-3-yl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(4-hydroxy-1,2-oxazolidin-2-yl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxo-6-(4-phenylmethoxy-1,2-oxazolidin-2-yl)hexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-[(4-hydroxy-3-methylphenyl)methyl]-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide

C237H375N21O43 — CID 159212630

About (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(1,4-dihydro-2,3-benzoxazin-3-yl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(4-hydroxy-1,2-oxazolidin-2-yl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxo-6-(4-phenylmethoxy-1,2-oxazolidin-2-yl)hexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-[(4-hydroxy-3-methylphenyl)methyl]-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide

(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(1,4-dihydro-2,3-benzoxazin-3-yl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(4-hydroxy-1,2-oxazolidin-2-yl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxo-6-(4-phenylmethoxy-1,2-oxazolidin-2-yl)hexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-[(4-hydroxy-3-methylphenyl)methyl]-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide (PubChem CID 159212630) has the molecular formula C237H375N21O43 and a molecular weight of 4206.71 g/mol. Its IUPAC name is (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(1,4-dihydro-2,3-benzoxazin-3-yl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(4-hydroxy-1,2-oxazolidin-2-yl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxo-6-(4-phenylmethoxy-1,2-oxazolidin-2-yl)hexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-[(4-hydroxy-3-methylphenyl)methyl]-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide.

Molecular Properties

• Compound Name: (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(1,4-dihydro-2,3-benzoxazin-3-yl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(4-hydroxy-1,2-oxazolidin-2-yl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxo-6-(4-phenylmethoxy-1,2-oxazolidin-2-yl)hexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-[(4-hydroxy-3-methylphenyl)methyl]-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide
• PubChem CID: 159212630
• Molecular Formula: C237H375N21O43
• Molecular Weight: 4206.71 g/mol
• Exact Mass: 4203.78
• IUPAC Name: (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(1,4-dihydro-2,3-benzoxazin-3-yl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(4-hydroxy-1,2-oxazolidin-2-yl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxo-6-(4-phenylmethoxy-1,2-oxazolidin-2-yl)hexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-[(4-hydroxy-3-methylphenyl)methyl]-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCCO1)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccc(O)c(C)c1)C(=O)N1CCCCO1)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N1CC(O)CO1)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N1CC(OCc2ccccc2)CO1)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2CO1)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)C)C(C)C
• InChI: InChI=1S/C51H78N4O9.C49H74N4O8.C47H75N5O8.C46H76N4O9.C44H72N4O9/c1-12-35(6)48(53(9)51(60)41(33(2)3)28-44(57)47(52-8)34(4)5)45(61-10)29-46(58)54-25-19-24-42(54)49(62-11)36(7)43(56)27-39(26-37-20-15-13-16-21-37)50(59)55-30-40(32-64-55)63-31-38-22-17-14-18-23-38;1-12-33(6)46(51(9)49(58)39(31(2)3)27-42(55)45(50-8)32(4)5)43(59-10)28-44(56)52-24-18-23-40(52)47(60-11)34(7)41(54)26-38(25-35-19-14-13-15-20-35)48(57)53-29-36-21-16-17-22-37(36)30-61-53;1-12-31(6)44(50(9)47(57)36(29(2)3)26-40(54)43(48-8)30(4)5)41(58-10)27-42(55)51-21-17-20-38(51)45(59-11)32(7)39(53)25-33(46(56)52-22-15-16-23-60-52)24-34-28-49-37-19-14-13-18-35(34)37;1-13-30(6)43(48(10)46(56)35(28(2)3)26-39(53)42(47-9)29(4)5)40(57-11)27-41(54)49-20-16-17-36(49)44(58-12)32(8)38(52)25-34(45(55)50-21-14-15-22-59-50)24-33-18-19-37(51)31(7)23-33;1-12-29(6)41(46(9)44(54)34(27(2)3)23-37(51)40(45-8)28(4)5)38(55-10)24-39(52)47-20-16-19-35(47)42(56-11)30(7)36(50)22-32(21-31-17-14-13-15-18-31)43(53)48-25-33(49)26-57-48/h13-18,20-23,33-36,39-42,45,47-49,52H,12,19,24-32H2,1-11H3;13-17,19-22,31-34,38-40,43,45-47,50H,12,18,23-30H2,1-11H3;13-14,18-19,28-33,36,38,41,43-45,48-49H,12,15-17,20-27H2,1-11H3;18-19,23,28-30,32,34-36,40,42-44,47,51H,13-17,20-22,24-27H2,1-12H3;13-15,17-18,27-30,32-35,38,40-42,45,49H,12,16,19-26H2,1-11H3/t35-,36-,39+,40?,41-,42-,45+,47-,48-,49+;33-,34-,38+,39-,40-,43+,45-,46-,47+;31-,32-,33+,36-,38-,41+,43-,44-,45+;30-,32-,34+,35-,36-,40+,42-,43-,44+;29-,30-,32+,33?,34-,35-,38+,40-,41-,42+/m00000/s1
• InChIKey: KQRMAGVZXHKEOM-LUOSEZOMSA-N
• XLogP: 29.57
• TPSA: 739.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 48
• Rotatable Bonds: 118
• Heavy Atoms: 301
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4206.71
LogP ≤ 5	29.57
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	48

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(1,4-dihydro-2,3-benzoxazin-3-yl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(4-hydroxy-1,2-oxazolidin-2-yl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxo-6-(4-phenylmethoxy-1,2-oxazolidin-2-yl)hexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-[(4-hydroxy-3-methylphenyl)methyl]-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide?

The IUPAC name of (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(1,4-dihydro-2,3-benzoxazin-3-yl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(4-hydroxy-1,2-oxazolidin-2-yl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxo-6-(4-phenylmethoxy-1,2-oxazolidin-2-yl)hexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-[(4-hydroxy-3-methylphenyl)methyl]-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide (CID 159212630) is (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(1,4-dihydro-2,3-benzoxazin-3-yl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(4-hydroxy-1,2-oxazolidin-2-yl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxo-6-(4-phenylmethoxy-1,2-oxazolidin-2-yl)hexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-[(4-hydroxy-3-methylphenyl)methyl]-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide.

What is the SMILES notation for (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(1,4-dihydro-2,3-benzoxazin-3-yl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(4-hydroxy-1,2-oxazolidin-2-yl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxo-6-(4-phenylmethoxy-1,2-oxazolidin-2-yl)hexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-[(4-hydroxy-3-methylphenyl)methyl]-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide?

The canonical SMILES for (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(1,4-dihydro-2,3-benzoxazin-3-yl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(4-hydroxy-1,2-oxazolidin-2-yl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxo-6-(4-phenylmethoxy-1,2-oxazolidin-2-yl)hexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-[(4-hydroxy-3-methylphenyl)methyl]-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCCO1)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccc(O)c(C)c1)C(=O)N1CCCCO1)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N1CC(O)CO1)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N1CC(OCc2ccccc2)CO1)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2CO1)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)C)C(C)C.

What is the InChIKey of (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(1,4-dihydro-2,3-benzoxazin-3-yl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(4-hydroxy-1,2-oxazolidin-2-yl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxo-6-(4-phenylmethoxy-1,2-oxazolidin-2-yl)hexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-[(4-hydroxy-3-methylphenyl)methyl]-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide?

The InChIKey is KQRMAGVZXHKEOM-LUOSEZOMSA-N. The full InChI is InChI=1S/C51H78N4O9.C49H74N4O8.C47H75N5O8.C46H76N4O9.C44H72N4O9/c1-12-35(6)48(53(9)51(60)41(33(2)3)28-44(57)47(52-8)34(4)5)45(61-10)29-46(58)54-25-19-24-42(54)49(62-11)36(7)43(56)27-39(26-37-20-15-13-16-21-37)50(59)55-30-40(32-64-55)63-31-38-22-17-14-18-23-38;1-12-33(6)46(51(9)49(58)39(31(2)3)27-42(55)45(50-8)32(4)5)43(59-10)28-44(56)52-24-18-23-40(52)47(60-11)34(7)41(54)26-38(25-35-19-14-13-15-20-35)48(57)53-29-36-21-16-17-22-37(36)30-61-53;1-12-31(6)44(50(9)47(57)36(29(2)3)26-40(54)43(48-8)30(4)5)41(58-10)27-42(55)51-21-17-20-38(51)45(59-11)32(7)39(53)25-33(46(56)52-22-15-16-23-60-52)24-34-28-49-37-19-14-13-18-35(34)37;1-13-30(6)43(48(10)46(56)35(28(2)3)26-39(53)42(47-9)29(4)5)40(57-11)27-41(54)49-20-16-17-36(49)44(58-12)32(8)38(52)25-34(45(55)50-21-14-15-22-59-50)24-33-18-19-37(51)31(7)23-33;1-12-29(6)41(46(9)44(54)34(27(2)3)23-37(51)40(45-8)28(4)5)38(55-10)24-39(52)47-20-16-19-35(47)42(56-11)30(7)36(50)22-32(21-31-17-14-13-15-18-31)43(53)48-25-33(49)26-57-48/h13-18,20-23,33-36,39-42,45,47-49,52H,12,19,24-32H2,1-11H3;13-17,19-22,31-34,38-40,43,45-47,50H,12,18,23-30H2,1-11H3;13-14,18-19,28-33,36,38,41,43-45,48-49H,12,15-17,20-27H2,1-11H3;18-19,23,28-30,32,34-36,40,42-44,47,51H,13-17,20-22,24-27H2,1-12H3;13-15,17-18,27-30,32-35,38,40-42,45,49H,12,16,19-26H2,1-11H3/t35-,36-,39+,40?,41-,42-,45+,47-,48-,49+;33-,34-,38+,39-,40-,43+,45-,46-,47+;31-,32-,33+,36-,38-,41+,43-,44-,45+;30-,32-,34+,35-,36-,40+,42-,43-,44+;29-,30-,32+,33?,34-,35-,38+,40-,41-,42+/m00000/s1.

What are the key properties of (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(1,4-dihydro-2,3-benzoxazin-3-yl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(4-hydroxy-1,2-oxazolidin-2-yl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxo-6-(4-phenylmethoxy-1,2-oxazolidin-2-yl)hexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-[(4-hydroxy-3-methylphenyl)methyl]-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide?

(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(1,4-dihydro-2,3-benzoxazin-3-yl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(4-hydroxy-1,2-oxazolidin-2-yl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxo-6-(4-phenylmethoxy-1,2-oxazolidin-2-yl)hexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-[(4-hydroxy-3-methylphenyl)methyl]-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide has a molecular weight of 4206.71 g/mol, XLogP of 29.57, 118 rotatable bonds, 8 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(1,4-dihydro-2,3-benzoxazin-3-yl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(4-hydroxy-1,2-oxazolidin-2-yl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxo-6-(4-phenylmethoxy-1,2-oxazolidin-2-yl)hexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-[(4-hydroxy-3-methylphenyl)methyl]-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide is sourced from PubChem (CID 159212630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).