[4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-[[(S)-amino(hydroxy)methyl]amino]propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,5R)-5-benzyl-6,6-dihydroxy-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate

C67H110N8O14 — CID 159091221

About [4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-[[(S)-amino(hydroxy)methyl]amino]propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,5R)-5-benzyl-6,6-dihydroxy-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate

[4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-[[(S)-amino(hydroxy)methyl]amino]propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,5R)-5-benzyl-6,6-dihydroxy-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate (PubChem CID 159091221) has the molecular formula C67H110N8O14 and a molecular weight of 1251.66 g/mol. Its IUPAC name is [4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-[[(S)-amino(hydroxy)methyl]amino]propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,5R)-5-benzyl-6,6-dihydroxy-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-[[(S)-amino(hydroxy)methyl]amino]propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,5R)-5-benzyl-6,6-dihydroxy-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
• PubChem CID: 159091221
• Molecular Formula: C67H110N8O14
• Molecular Weight: 1251.66 g/mol
• Exact Mass: 1250.81
• IUPAC Name: [4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-[[(S)-amino(hydroxy)methyl]amino]propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,5R)-5-benzyl-6,6-dihydroxy-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)C(C)C(=O)C[C@@H](Cc1ccccc1)C(O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCN[C@H](N)O)CC(=O)[C@@H](NC(=O)CCCCCN)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C67H110N8O14/c1-14-44(8)61(56(87-12)39-58(80)75-34-22-26-52(75)62(88-13)45(9)53(76)37-49(65(83)84)35-46-23-17-15-18-24-46)73(10)64(82)51(41(2)3)38-55(78)60(43(6)7)74(11)67(86)89-40-47-28-30-50(31-29-47)71-63(81)48(25-21-33-70-66(69)85)36-54(77)59(42(4)5)72-57(79)27-19-16-20-32-68/h15,17-18,23-24,28-31,41-45,48-49,51-52,56,59-62,65-66,70,83-85H,14,16,19-22,25-27,32-40,68-69H2,1-13H3,(H,71,81)(H,72,79)/t44-,45?,48+,49+,51-,52-,56+,59-,60-,61-,62+,66-/m0/s1
• InChIKey: KCBUZAGARPDDQO-WDZWVARYSA-N
• XLogP: 6.34
• TPSA: 322.79 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 42
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1251.66
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-[[(S)-amino(hydroxy)methyl]amino]propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,5R)-5-benzyl-6,6-dihydroxy-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

The IUPAC name of [4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-[[(S)-amino(hydroxy)methyl]amino]propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,5R)-5-benzyl-6,6-dihydroxy-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate (CID 159091221) is [4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-[[(S)-amino(hydroxy)methyl]amino]propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,5R)-5-benzyl-6,6-dihydroxy-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-[[(S)-amino(hydroxy)methyl]amino]propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,5R)-5-benzyl-6,6-dihydroxy-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-[[(S)-amino(hydroxy)methyl]amino]propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,5R)-5-benzyl-6,6-dihydroxy-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)C(C)C(=O)C[C@@H](Cc1ccccc1)C(O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCN[C@H](N)O)CC(=O)[C@@H](NC(=O)CCCCCN)C(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-[[(S)-amino(hydroxy)methyl]amino]propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,5R)-5-benzyl-6,6-dihydroxy-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

The InChIKey is KCBUZAGARPDDQO-WDZWVARYSA-N. The full InChI is InChI=1S/C67H110N8O14/c1-14-44(8)61(56(87-12)39-58(80)75-34-22-26-52(75)62(88-13)45(9)53(76)37-49(65(83)84)35-46-23-17-15-18-24-46)73(10)64(82)51(41(2)3)38-55(78)60(43(6)7)74(11)67(86)89-40-47-28-30-50(31-29-47)71-63(81)48(25-21-33-70-66(69)85)36-54(77)59(42(4)5)72-57(79)27-19-16-20-32-68/h15,17-18,23-24,28-31,41-45,48-49,51-52,56,59-62,65-66,70,83-85H,14,16,19-22,25-27,32-40,68-69H2,1-13H3,(H,71,81)(H,72,79)/t44-,45?,48+,49+,51-,52-,56+,59-,60-,61-,62+,66-/m0/s1.

What are the key properties of [4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-[[(S)-amino(hydroxy)methyl]amino]propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,5R)-5-benzyl-6,6-dihydroxy-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

[4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-[[(S)-amino(hydroxy)methyl]amino]propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,5R)-5-benzyl-6,6-dihydroxy-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate has a molecular weight of 1251.66 g/mol, XLogP of 6.34, 42 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-[[(S)-amino(hydroxy)methyl]amino]propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,5R)-5-benzyl-6,6-dihydroxy-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate is sourced from PubChem (CID 159091221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).