[4-[[(5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate

C63H102N8O11 — CID 167689581

About [4-[[(5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate

[4-[[(5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate (PubChem CID 167689581) has the molecular formula C63H102N8O11 and a molecular weight of 1147.55 g/mol. Its IUPAC name is [4-[[(5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]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-[[(5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
• PubChem CID: 167689581
• Molecular Formula: C63H102N8O11
• Molecular Weight: 1147.55 g/mol
• Exact Mass: 1146.77
• IUPAC Name: [4-[[(5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]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](C)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)CC(=O)[C@@H](NC(C)C)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C63H102N8O11/c1-17-41(10)57(53(81-16)35-54(74)71-32-22-26-50(71)42(11)43(12)59(76)67-44(13)58(75)46-23-19-18-20-24-46)69(14)61(78)49(37(2)3)34-52(73)56(39(6)7)70(15)63(80)82-36-45-27-29-48(30-28-45)68-60(77)47(25-21-31-65-62(64)79)33-51(72)55(38(4)5)66-40(8)9/h18-20,23-24,27-30,37-44,47,49-50,53,55-58,66,75H,17,21-22,25-26,31-36H2,1-16H3,(H,67,76)(H,68,77)(H3,64,65,79)/t41-,42+,43+,44+,47?,49-,50-,53+,55-,56-,57-,58+/m0/s1
• InChIKey: WSNRNDURQJBUMN-AUCXULPUSA-N
• XLogP: 8.28
• TPSA: 259.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 34
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1147.55
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]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-[[(5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate (CID 167689581) is [4-[[(5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]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-[[(5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]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-[[(5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]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](C)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)CC(=O)[C@@H](NC(C)C)C(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[(5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

The InChIKey is WSNRNDURQJBUMN-AUCXULPUSA-N. The full InChI is InChI=1S/C63H102N8O11/c1-17-41(10)57(53(81-16)35-54(74)71-32-22-26-50(71)42(11)43(12)59(76)67-44(13)58(75)46-23-19-18-20-24-46)69(14)61(78)49(37(2)3)34-52(73)56(39(6)7)70(15)63(80)82-36-45-27-29-48(30-28-45)68-60(77)47(25-21-31-65-62(64)79)33-51(72)55(38(4)5)66-40(8)9/h18-20,23-24,27-30,37-44,47,49-50,53,55-58,66,75H,17,21-22,25-26,31-36H2,1-16H3,(H,67,76)(H,68,77)(H3,64,65,79)/t41-,42+,43+,44+,47?,49-,50-,53+,55-,56-,57-,58+/m0/s1.

What are the key properties of [4-[[(5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

[4-[[(5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]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 1147.55 g/mol, XLogP of 8.28, 34 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]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 167689581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).