(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-4-(4-aminophenyl)sulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;tert-butyl (3S)-3-[[(3S)-8-amino-1-[4-[(3R,4R)-4-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-4-methoxy-3-methyl-2-oxobutyl]sulfonylphenyl]-2,8-dioxooctan-3-yl]carbamoyl]-4-methylpentanoate;(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoic acid

C114H194N12O27S2 — CID 159234919

About (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-4-(4-aminophenyl)sulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;tert-butyl (3S)-3-[[(3S)-8-amino-1-[4-[(3R,4R)-4-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-4-methoxy-3-methyl-2-oxobutyl]sulfonylphenyl]-2,8-dioxooctan-3-yl]carbamoyl]-4-methylpentanoate;(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoic acid

(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-4-(4-aminophenyl)sulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;tert-butyl (3S)-3-[[(3S)-8-amino-1-[4-[(3R,4R)-4-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-4-methoxy-3-methyl-2-oxobutyl]sulfonylphenyl]-2,8-dioxooctan-3-yl]carbamoyl]-4-methylpentanoate;(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoic acid (PubChem CID 159234919) has the molecular formula C114H194N12O27S2 and a molecular weight of 2229.00 g/mol. Its IUPAC name is (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-4-(4-aminophenyl)sulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;tert-butyl (3S)-3-[[(3S)-8-amino-1-[4-[(3R,4R)-4-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-4-methoxy-3-methyl-2-oxobutyl]sulfonylphenyl]-2,8-dioxooctan-3-yl]carbamoyl]-4-methylpentanoate;(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoic acid.

Molecular Properties

• Compound Name: (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-4-(4-aminophenyl)sulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;tert-butyl (3S)-3-[[(3S)-8-amino-1-[4-[(3R,4R)-4-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-4-methoxy-3-methyl-2-oxobutyl]sulfonylphenyl]-2,8-dioxooctan-3-yl]carbamoyl]-4-methylpentanoate;(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoic acid
• PubChem CID: 159234919
• Molecular Formula: C114H194N12O27S2
• Molecular Weight: 2229.00 g/mol
• Exact Mass: 2227.36
• IUPAC Name: (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-4-(4-aminophenyl)sulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;tert-butyl (3S)-3-[[(3S)-8-amino-1-[4-[(3R,4R)-4-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-4-methoxy-3-methyl-2-oxobutyl]sulfonylphenyl]-2,8-dioxooctan-3-yl]carbamoyl]-4-methylpentanoate;(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoic acid
• SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@H](CCCNC(N)=O)C(=O)O.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)CS(=O)(=O)c1ccc(CC(=O)[C@H](CCCCC(N)=O)NC(=O)C(CC(=O)OC(C)(C)C)C(C)C)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(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)CS(=O)(=O)c1ccc(N)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C58H97N5O13S.C39H66N4O8S.C17H31N3O6/c1-18-38(8)54(62(15)57(71)43(36(4)5)31-47(65)53(37(6)7)61(13)14)49(74-16)33-51(68)63-29-21-23-45(63)55(75-17)39(9)48(66)34-77(72,73)41-27-25-40(26-28-41)30-46(64)44(22-19-20-24-50(59)67)60-56(70)42(35(2)3)32-52(69)76-58(10,11)12;1-13-26(6)37(42(10)39(47)30(24(2)3)21-32(44)36(25(4)5)41(8)9)34(50-11)22-35(46)43-20-14-15-31(43)38(51-12)27(7)33(45)23-52(48,49)29-18-16-28(40)17-19-29;1-10(2)13(20-16(25)26-17(3,4)5)12(21)9-11(14(22)23)7-6-8-19-15(18)24/h25-28,35-39,42-45,49,53-55H,18-24,29-34H2,1-17H3,(H2,59,67)(H,60,70);16-19,24-27,30-31,34,36-38H,13-15,20-23,40H2,1-12H3;10-11,13H,6-9H2,1-5H3,(H,20,25)(H,22,23)(H3,18,19,24)/t38-,39-,42?,43-,44-,45-,49+,53-,54-,55+;26-,27-,30-,31-,34+,36-,37-,38+;11-,13+/m001/s1
• InChIKey: KTITVUPLZQRZON-SNKAYLIESA-N
• XLogP: 12.41
• TPSA: 550.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 65
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2229.00
LogP ≤ 5	12.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-4-(4-aminophenyl)sulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;tert-butyl (3S)-3-[[(3S)-8-amino-1-[4-[(3R,4R)-4-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-4-methoxy-3-methyl-2-oxobutyl]sulfonylphenyl]-2,8-dioxooctan-3-yl]carbamoyl]-4-methylpentanoate;(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoic acid?

The IUPAC name of (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-4-(4-aminophenyl)sulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;tert-butyl (3S)-3-[[(3S)-8-amino-1-[4-[(3R,4R)-4-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-4-methoxy-3-methyl-2-oxobutyl]sulfonylphenyl]-2,8-dioxooctan-3-yl]carbamoyl]-4-methylpentanoate;(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoic acid (CID 159234919) is (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-4-(4-aminophenyl)sulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;tert-butyl (3S)-3-[[(3S)-8-amino-1-[4-[(3R,4R)-4-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-4-methoxy-3-methyl-2-oxobutyl]sulfonylphenyl]-2,8-dioxooctan-3-yl]carbamoyl]-4-methylpentanoate;(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoic acid.

What is the SMILES notation for (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-4-(4-aminophenyl)sulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;tert-butyl (3S)-3-[[(3S)-8-amino-1-[4-[(3R,4R)-4-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-4-methoxy-3-methyl-2-oxobutyl]sulfonylphenyl]-2,8-dioxooctan-3-yl]carbamoyl]-4-methylpentanoate;(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoic acid?

The canonical SMILES for (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-4-(4-aminophenyl)sulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;tert-butyl (3S)-3-[[(3S)-8-amino-1-[4-[(3R,4R)-4-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-4-methoxy-3-methyl-2-oxobutyl]sulfonylphenyl]-2,8-dioxooctan-3-yl]carbamoyl]-4-methylpentanoate;(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoic acid is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@H](CCCNC(N)=O)C(=O)O.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)CS(=O)(=O)c1ccc(CC(=O)[C@H](CCCCC(N)=O)NC(=O)C(CC(=O)OC(C)(C)C)C(C)C)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(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)CS(=O)(=O)c1ccc(N)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-4-(4-aminophenyl)sulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;tert-butyl (3S)-3-[[(3S)-8-amino-1-[4-[(3R,4R)-4-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-4-methoxy-3-methyl-2-oxobutyl]sulfonylphenyl]-2,8-dioxooctan-3-yl]carbamoyl]-4-methylpentanoate;(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoic acid?

The InChIKey is KTITVUPLZQRZON-SNKAYLIESA-N. The full InChI is InChI=1S/C58H97N5O13S.C39H66N4O8S.C17H31N3O6/c1-18-38(8)54(62(15)57(71)43(36(4)5)31-47(65)53(37(6)7)61(13)14)49(74-16)33-51(68)63-29-21-23-45(63)55(75-17)39(9)48(66)34-77(72,73)41-27-25-40(26-28-41)30-46(64)44(22-19-20-24-50(59)67)60-56(70)42(35(2)3)32-52(69)76-58(10,11)12;1-13-26(6)37(42(10)39(47)30(24(2)3)21-32(44)36(25(4)5)41(8)9)34(50-11)22-35(46)43-20-14-15-31(43)38(51-12)27(7)33(45)23-52(48,49)29-18-16-28(40)17-19-29;1-10(2)13(20-16(25)26-17(3,4)5)12(21)9-11(14(22)23)7-6-8-19-15(18)24/h25-28,35-39,42-45,49,53-55H,18-24,29-34H2,1-17H3,(H2,59,67)(H,60,70);16-19,24-27,30-31,34,36-38H,13-15,20-23,40H2,1-12H3;10-11,13H,6-9H2,1-5H3,(H,20,25)(H,22,23)(H3,18,19,24)/t38-,39-,42?,43-,44-,45-,49+,53-,54-,55+;26-,27-,30-,31-,34+,36-,37-,38+;11-,13+/m001/s1.

What are the key properties of (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-4-(4-aminophenyl)sulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;tert-butyl (3S)-3-[[(3S)-8-amino-1-[4-[(3R,4R)-4-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-4-methoxy-3-methyl-2-oxobutyl]sulfonylphenyl]-2,8-dioxooctan-3-yl]carbamoyl]-4-methylpentanoate;(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoic acid?

(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-4-(4-aminophenyl)sulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;tert-butyl (3S)-3-[[(3S)-8-amino-1-[4-[(3R,4R)-4-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-4-methoxy-3-methyl-2-oxobutyl]sulfonylphenyl]-2,8-dioxooctan-3-yl]carbamoyl]-4-methylpentanoate;(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoic acid has a molecular weight of 2229.00 g/mol, XLogP of 12.41, 65 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-4-(4-aminophenyl)sulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;tert-butyl (3S)-3-[[(3S)-8-amino-1-[4-[(3R,4R)-4-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-4-methoxy-3-methyl-2-oxobutyl]sulfonylphenyl]-2,8-dioxooctan-3-yl]carbamoyl]-4-methylpentanoate;(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoic acid is sourced from PubChem (CID 159234919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).