(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-6-hydroxy-N-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide

C44H72N4O9 — CID 159421557

IUPAC(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-6-hydroxy-N-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide
SMILESCC[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)N1CCCCO1)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)O)C(C)C
InChIInChI=1S/C44H72N4O9/c1-11-29(4)41(46(8)44(54)34(28(2)3)26-37(51)40(45-7)31(6)49)38(55-9)27-39(52)47-21-17-20-35(47)42(56-10)30(5)36(50)25-33(24-32-18-13-12-14-19-32)43(53)48-22-15-16-23-57-48/h12-14,18-19,28-31,33-35,38,40-42,45,49H,11,15-17,20-27H2,1-10H3/t29-,30-,31?,33+,34-,35-,38+,40-,41-,42+/m0/s1
InChIKeyYWNPIBWKVOPTQZ-YYCLSODSSA-N
MW801.08 g/mol
LogP4.48
Rot. Bonds23

About (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-6-hydroxy-N-methyl-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-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-6-hydroxy-N-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide (PubChem CID 159421557) has the molecular formula C44H72N4O9 and a molecular weight of 801.08 g/mol. Its IUPAC name is (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-6-hydroxy-N-methyl-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-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-6-hydroxy-N-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide
PubChem CID159421557
Molecular FormulaC44H72N4O9
Molecular Weight801.08 g/mol
Exact Mass800.53
IUPAC Name(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-6-hydroxy-N-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide
SMILESCC[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)N1CCCCO1)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)O)C(C)C
InChIInChI=1S/C44H72N4O9/c1-11-29(4)41(46(8)44(54)34(28(2)3)26-37(51)40(45-7)31(6)49)38(55-9)27-39(52)47-21-17-20-35(47)42(56-10)30(5)36(50)25-33(24-32-18-13-12-14-19-32)43(53)48-22-15-16-23-57-48/h12-14,18-19,28-31,33-35,38,40-42,45,49H,11,15-17,20-27H2,1-10H3/t29-,30-,31?,33+,34-,35-,38+,40-,41-,42+/m0/s1
InChIKeyYWNPIBWKVOPTQZ-YYCLSODSSA-N
XLogP4.48
TPSA155.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500801.08
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-6-hydroxy-N-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S,6R)-5-(dimethylamino)-6-hydroxy-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoate
CID 158046475
(2R,5R)-2-benzyl-6-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
CID 159786884
(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide
CID 161282450
(2S,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-5-methyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid
CID 159212800
(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl(pentadecyl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid
CID 158066499
methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-(3-aminooxetan-3-yl)-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate
CID 160522947
(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[ethoxycarbonyl(methyl)amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
CID 58421809
(2S)-2-amino-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,3-dimethylbutanamide
CID 147506208
(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
methyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-(5-methyl-4-oxohexanoyl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate
CID 167672216
(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2R,5S)-5-(dimethylamino)-6-methyl-2-(2-methylpropyl)-4-oxoheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
CID 159366089
(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-aminooxyhexyl(methyl)amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid
CID 159146108

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-6-hydroxy-N-methyl-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-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-6-hydroxy-N-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide (CID 159421557) is (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-6-hydroxy-N-methyl-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-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-6-hydroxy-N-methyl-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-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-6-hydroxy-N-methyl-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](Cc1ccccc1)C(=O)N1CCCCO1)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)O)C(C)C.
What is the InChIKey of (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-6-hydroxy-N-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide?
The InChIKey is YWNPIBWKVOPTQZ-YYCLSODSSA-N. The full InChI is InChI=1S/C44H72N4O9/c1-11-29(4)41(46(8)44(54)34(28(2)3)26-37(51)40(45-7)31(6)49)38(55-9)27-39(52)47-21-17-20-35(47)42(56-10)30(5)36(50)25-33(24-32-18-13-12-14-19-32)43(53)48-22-15-16-23-57-48/h12-14,18-19,28-31,33-35,38,40-42,45,49H,11,15-17,20-27H2,1-10H3/t29-,30-,31?,33+,34-,35-,38+,40-,41-,42+/m0/s1.
What are the key properties of (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-6-hydroxy-N-methyl-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-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-6-hydroxy-N-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide has a molecular weight of 801.08 g/mol, XLogP of 4.48, 23 rotatable bonds, 2 hydrogen bond donors, and 10 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-1-methoxy-2-methyl-6-(oxazinan-2-yl)-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-6-hydroxy-N-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide is sourced from PubChem (CID 159421557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).