N-[(2R)-1-[[(2R)-6-[[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methylhexadecanamide

C54H76N4O9 — CID 158947464

About N-[(2R)-1-[[(2R)-6-[[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methylhexadecanamide

N-[(2R)-1-[[(2R)-6-[[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methylhexadecanamide (PubChem CID 158947464) has the molecular formula C54H76N4O9 and a molecular weight of 925.22 g/mol. Its IUPAC name is N-[(2R)-1-[[(2R)-6-[[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methylhexadecanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(2R)-6-[[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methylhexadecanamide
• PubChem CID: 158947464
• Molecular Formula: C54H76N4O9
• Molecular Weight: 925.22 g/mol
• Exact Mass: 924.56
• IUPAC Name: N-[(2R)-1-[[(2R)-6-[[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methylhexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](Cc1ccccc1)C(=O)CCC(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C)Cc2ccc(O)c(c2)-c2cc1ccc2O
• InChI: InChI=1S/C54H76N4O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-21-24-50(64)57(4)45(36-59)54(67)56-44(34-39-22-19-18-20-23-39)48(62)29-30-51(65)58(5)52-41-26-28-47(61)43(35-41)42-33-40(25-27-46(42)60)32-38(3)55-53(66)37(2)31-49(52)63/h18-20,22-23,25-28,33,35,37-38,44-45,52,59-61H,6-17,21,24,29-32,34,36H2,1-5H3,(H,55,66)(H,56,67)/t37-,38-,44-,45-,52+/m1/s1
• InChIKey: LNJRWUARSIFDSZ-JYRXLMPPSA-N
• XLogP: 8.30
• TPSA: 193.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.22
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2R)-6-[[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methylhexadecanamide?

The IUPAC name of N-[(2R)-1-[[(2R)-6-[[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methylhexadecanamide (CID 158947464) is N-[(2R)-1-[[(2R)-6-[[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methylhexadecanamide.

What is the SMILES notation for N-[(2R)-1-[[(2R)-6-[[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methylhexadecanamide?

The canonical SMILES for N-[(2R)-1-[[(2R)-6-[[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methylhexadecanamide is CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](Cc1ccccc1)C(=O)CCC(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C)Cc2ccc(O)c(c2)-c2cc1ccc2O.

What is the InChIKey of N-[(2R)-1-[[(2R)-6-[[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methylhexadecanamide?

The InChIKey is LNJRWUARSIFDSZ-JYRXLMPPSA-N. The full InChI is InChI=1S/C54H76N4O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-21-24-50(64)57(4)45(36-59)54(67)56-44(34-39-22-19-18-20-23-39)48(62)29-30-51(65)58(5)52-41-26-28-47(61)43(35-41)42-33-40(25-27-46(42)60)32-38(3)55-53(66)37(2)31-49(52)63/h18-20,22-23,25-28,33,35,37-38,44-45,52,59-61H,6-17,21,24,29-32,34,36H2,1-5H3,(H,55,66)(H,56,67)/t37-,38-,44-,45-,52+/m1/s1.

What are the key properties of N-[(2R)-1-[[(2R)-6-[[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methylhexadecanamide?

N-[(2R)-1-[[(2R)-6-[[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methylhexadecanamide has a molecular weight of 925.22 g/mol, XLogP of 8.30, 25 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(2R)-6-[[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methylhexadecanamide is sourced from PubChem (CID 158947464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).