(2S,5S)-5-[6-aminohexyl(methyl)amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-[[8-[2-(2,5-dioxocyclopent-3-en-1-yl)ethylamino]-8-oxooctyl]-methylamino]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(4-nitrophenyl) 4-(2,5-dioxopyrrol-1-yl)butanoate

C121H184N14O23 — CID 157256793

About (2S,5S)-5-[6-aminohexyl(methyl)amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-[[8-[2-(2,5-dioxocyclopent-3-en-1-yl)ethylamino]-8-oxooctyl]-methylamino]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(4-nitrophenyl) 4-(2,5-dioxopyrrol-1-yl)butanoate

(2S,5S)-5-[6-aminohexyl(methyl)amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-[[8-[2-(2,5-dioxocyclopent-3-en-1-yl)ethylamino]-8-oxooctyl]-methylamino]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(4-nitrophenyl) 4-(2,5-dioxopyrrol-1-yl)butanoate (PubChem CID 157256793) has the molecular formula C121H184N14O23 and a molecular weight of 2202.88 g/mol. Its IUPAC name is (2S,5S)-5-[6-aminohexyl(methyl)amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-[[8-[2-(2,5-dioxocyclopent-3-en-1-yl)ethylamino]-8-oxooctyl]-methylamino]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(4-nitrophenyl) 4-(2,5-dioxopyrrol-1-yl)butanoate.

Molecular Properties

• Compound Name: (2S,5S)-5-[6-aminohexyl(methyl)amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-[[8-[2-(2,5-dioxocyclopent-3-en-1-yl)ethylamino]-8-oxooctyl]-methylamino]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(4-nitrophenyl) 4-(2,5-dioxopyrrol-1-yl)butanoate
• PubChem CID: 157256793
• Molecular Formula: C121H184N14O23
• Molecular Weight: 2202.88 g/mol
• Exact Mass: 2201.37
• IUPAC Name: (2S,5S)-5-[6-aminohexyl(methyl)amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-[[8-[2-(2,5-dioxocyclopent-3-en-1-yl)ethylamino]-8-oxooctyl]-methylamino]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(4-nitrophenyl) 4-(2,5-dioxopyrrol-1-yl)butanoate
• 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(N)=O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCCCCCCC(=O)NCCC1C(=O)C=CC1=O)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](Cc1c[nH]c2ccccc12)C(N)=O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCCCCCN)C(C)C.O=C(CCCN1C(=O)C=CC1=O)Oc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C58H90N6O10.C49H82N6O7.C14H12N2O6/c1-12-38(6)55(51(73-10)34-53(70)64-30-20-23-46(64)56(74-11)39(7)49(67)32-40(57(59)71)31-41-35-61-45-22-18-17-21-42(41)45)63(9)58(72)44(36(2)3)33-50(68)54(37(4)5)62(8)29-19-15-13-14-16-24-52(69)60-28-27-43-47(65)25-26-48(43)66;1-12-33(6)46(54(9)49(60)38(31(2)3)28-42(57)45(32(4)5)53(8)24-18-14-13-17-23-50)43(61-10)29-44(58)55-25-19-22-40(55)47(62-11)34(7)41(56)27-35(48(51)59)26-36-30-52-39-21-16-15-20-37(36)39;17-12-7-8-13(18)15(12)9-1-2-14(19)22-11-5-3-10(4-6-11)16(20)21/h17-18,21-22,25-26,35-40,43-44,46,51,54-56,61H,12-16,19-20,23-24,27-34H2,1-11H3,(H2,59,71)(H,60,69);15-16,20-21,30-35,38,40,43,45-47,52H,12-14,17-19,22-29,50H2,1-11H3,(H2,51,59);3-8H,1-2,9H2/t38-,39-,40+,44-,46-,51+,54-,55-,56+;33-,34-,35+,38-,40-,43+,45-,46-,47+;/m00./s1
• InChIKey: AWZFEJVZCGYQEL-NLZIIZFYSA-N
• XLogP: 14.65
• TPSA: 506.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 69
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2202.88
LogP ≤ 5	14.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[6-aminohexyl(methyl)amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-[[8-[2-(2,5-dioxocyclopent-3-en-1-yl)ethylamino]-8-oxooctyl]-methylamino]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(4-nitrophenyl) 4-(2,5-dioxopyrrol-1-yl)butanoate?

The IUPAC name of (2S,5S)-5-[6-aminohexyl(methyl)amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-[[8-[2-(2,5-dioxocyclopent-3-en-1-yl)ethylamino]-8-oxooctyl]-methylamino]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(4-nitrophenyl) 4-(2,5-dioxopyrrol-1-yl)butanoate (CID 157256793) is (2S,5S)-5-[6-aminohexyl(methyl)amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-[[8-[2-(2,5-dioxocyclopent-3-en-1-yl)ethylamino]-8-oxooctyl]-methylamino]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(4-nitrophenyl) 4-(2,5-dioxopyrrol-1-yl)butanoate.

What is the SMILES notation for (2S,5S)-5-[6-aminohexyl(methyl)amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-[[8-[2-(2,5-dioxocyclopent-3-en-1-yl)ethylamino]-8-oxooctyl]-methylamino]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(4-nitrophenyl) 4-(2,5-dioxopyrrol-1-yl)butanoate?

The canonical SMILES for (2S,5S)-5-[6-aminohexyl(methyl)amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-[[8-[2-(2,5-dioxocyclopent-3-en-1-yl)ethylamino]-8-oxooctyl]-methylamino]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(4-nitrophenyl) 4-(2,5-dioxopyrrol-1-yl)butanoate 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(N)=O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCCCCCCC(=O)NCCC1C(=O)C=CC1=O)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](Cc1c[nH]c2ccccc12)C(N)=O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCCCCCN)C(C)C.O=C(CCCN1C(=O)C=CC1=O)Oc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (2S,5S)-5-[6-aminohexyl(methyl)amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-[[8-[2-(2,5-dioxocyclopent-3-en-1-yl)ethylamino]-8-oxooctyl]-methylamino]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(4-nitrophenyl) 4-(2,5-dioxopyrrol-1-yl)butanoate?

The InChIKey is AWZFEJVZCGYQEL-NLZIIZFYSA-N. The full InChI is InChI=1S/C58H90N6O10.C49H82N6O7.C14H12N2O6/c1-12-38(6)55(51(73-10)34-53(70)64-30-20-23-46(64)56(74-11)39(7)49(67)32-40(57(59)71)31-41-35-61-45-22-18-17-21-42(41)45)63(9)58(72)44(36(2)3)33-50(68)54(37(4)5)62(8)29-19-15-13-14-16-24-52(69)60-28-27-43-47(65)25-26-48(43)66;1-12-33(6)46(54(9)49(60)38(31(2)3)28-42(57)45(32(4)5)53(8)24-18-14-13-17-23-50)43(61-10)29-44(58)55-25-19-22-40(55)47(62-11)34(7)41(56)27-35(48(51)59)26-36-30-52-39-21-16-15-20-37(36)39;17-12-7-8-13(18)15(12)9-1-2-14(19)22-11-5-3-10(4-6-11)16(20)21/h17-18,21-22,25-26,35-40,43-44,46,51,54-56,61H,12-16,19-20,23-24,27-34H2,1-11H3,(H2,59,71)(H,60,69);15-16,20-21,30-35,38,40,43,45-47,52H,12-14,17-19,22-29,50H2,1-11H3,(H2,51,59);3-8H,1-2,9H2/t38-,39-,40+,44-,46-,51+,54-,55-,56+;33-,34-,35+,38-,40-,43+,45-,46-,47+;/m00./s1.

What are the key properties of (2S,5S)-5-[6-aminohexyl(methyl)amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-[[8-[2-(2,5-dioxocyclopent-3-en-1-yl)ethylamino]-8-oxooctyl]-methylamino]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(4-nitrophenyl) 4-(2,5-dioxopyrrol-1-yl)butanoate?

(2S,5S)-5-[6-aminohexyl(methyl)amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-[[8-[2-(2,5-dioxocyclopent-3-en-1-yl)ethylamino]-8-oxooctyl]-methylamino]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(4-nitrophenyl) 4-(2,5-dioxopyrrol-1-yl)butanoate has a molecular weight of 2202.88 g/mol, XLogP of 14.65, 69 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-5-[6-aminohexyl(methyl)amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-[[8-[2-(2,5-dioxocyclopent-3-en-1-yl)ethylamino]-8-oxooctyl]-methylamino]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(4-nitrophenyl) 4-(2,5-dioxopyrrol-1-yl)butanoate is sourced from PubChem (CID 157256793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).