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-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-4-(4-hexylphenyl)-N-methylbenzamide

C51H62N4O9 — CID 157229561

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-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-4-(4-hexylphenyl)-N-methylbenzamide

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-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-4-(4-hexylphenyl)-N-methylbenzamide (PubChem CID 157229561) has the molecular formula C51H62N4O9 and a molecular weight of 875.08 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-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-4-(4-hexylphenyl)-N-methylbenzamide.

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-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-4-(4-hexylphenyl)-N-methylbenzamide
• PubChem CID: 157229561
• Molecular Formula: C51H62N4O9
• Molecular Weight: 875.08 g/mol
• Exact Mass: 874.45
• 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-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-4-(4-hexylphenyl)-N-methylbenzamide
• SMILES: CCCCCCc1ccc(-c2ccc(C(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)CCC(=O)N(C)[C@@H]3C(=O)C[C@@H](C)C(=O)N[C@H](C)Cc4ccc(O)c(c4)-c4cc3ccc4O)cc2)cc1
• InChI: InChI=1S/C51H62N4O9/c1-7-8-9-10-11-34-12-15-36(16-13-34)37-17-19-38(20-18-37)51(64)54(5)42(30-56)50(63)53-33(4)43(57)24-25-47(61)55(6)48-39-21-23-45(59)41(29-39)40-28-35(14-22-44(40)58)27-32(3)52-49(62)31(2)26-46(48)60/h12-23,28-29,31-33,42,48,56,58-59H,7-11,24-27,30H2,1-6H3,(H,52,62)(H,53,63)/t31-,32-,33-,42-,48+/m1/s1
• InChIKey: CLYXFBVFZDJRDB-FVXVYOQKSA-N
• XLogP: 6.70
• TPSA: 193.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.08
LogP ≤ 5	6.70
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-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-4-(4-hexylphenyl)-N-methylbenzamide?

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-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-4-(4-hexylphenyl)-N-methylbenzamide (CID 157229561) 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-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-4-(4-hexylphenyl)-N-methylbenzamide.

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-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-4-(4-hexylphenyl)-N-methylbenzamide?

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-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-4-(4-hexylphenyl)-N-methylbenzamide is CCCCCCc1ccc(-c2ccc(C(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)CCC(=O)N(C)[C@@H]3C(=O)C[C@@H](C)C(=O)N[C@H](C)Cc4ccc(O)c(c4)-c4cc3ccc4O)cc2)cc1.

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-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-4-(4-hexylphenyl)-N-methylbenzamide?

The InChIKey is CLYXFBVFZDJRDB-FVXVYOQKSA-N. The full InChI is InChI=1S/C51H62N4O9/c1-7-8-9-10-11-34-12-15-36(16-13-34)37-17-19-38(20-18-37)51(64)54(5)42(30-56)50(63)53-33(4)43(57)24-25-47(61)55(6)48-39-21-23-45(59)41(29-39)40-28-35(14-22-44(40)58)27-32(3)52-49(62)31(2)26-46(48)60/h12-23,28-29,31-33,42,48,56,58-59H,7-11,24-27,30H2,1-6H3,(H,52,62)(H,53,63)/t31-,32-,33-,42-,48+/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-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-4-(4-hexylphenyl)-N-methylbenzamide?

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-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-4-(4-hexylphenyl)-N-methylbenzamide has a molecular weight of 875.08 g/mol, XLogP of 6.70, 16 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-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-4-(4-hexylphenyl)-N-methylbenzamide is sourced from PubChem (CID 157229561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).