(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-methylphenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(1R)-1,3-diamino-2-oxopropyl]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

C44H52N8O8 — CID 144964897

About (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-methylphenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(1R)-1,3-diamino-2-oxopropyl]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-methylphenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(1R)-1,3-diamino-2-oxopropyl]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (PubChem CID 144964897) has the molecular formula C44H52N8O8 and a molecular weight of 820.95 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-methylphenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(1R)-1,3-diamino-2-oxopropyl]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.

Molecular Properties

• Compound Name: (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-methylphenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(1R)-1,3-diamino-2-oxopropyl]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• PubChem CID: 144964897
• Molecular Formula: C44H52N8O8
• Molecular Weight: 820.95 g/mol
• Exact Mass: 820.39
• IUPAC Name: (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-methylphenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(1R)-1,3-diamino-2-oxopropyl]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• SMILES: Cc1ccc(-c2ccc(C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](N)C(=O)CN)Cc4ccc(O)c(c4)-c4cc3ccc4O)cc2)cc1
• InChI: InChI=1S/C44H52N8O8/c1-24-7-10-27(11-8-24)28-12-14-29(15-13-28)41(57)49-33(6-4-5-19-45)44(60)52(3)38-30-16-18-36(54)32(22-30)31-20-26(9-17-35(31)53)21-34(42(58)51-39(47)37(55)23-46)50-40(56)25(2)48-43(38)59/h7-18,20,22,25,33-34,38-39,53-54H,4-6,19,21,23,45-47H2,1-3H3,(H,48,59)(H,49,57)(H,50,56)(H,51,58)/t25-,33-,34-,38-,39+/m0/s1
• InChIKey: SIIUDRNSHIGKQZ-JATVJGTJSA-N
• XLogP: 1.64
• TPSA: 272.30 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.95
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

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 (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-methylphenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(1R)-1,3-diamino-2-oxopropyl]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The IUPAC name of (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-methylphenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(1R)-1,3-diamino-2-oxopropyl]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (CID 144964897) is (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-methylphenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(1R)-1,3-diamino-2-oxopropyl]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.

What is the SMILES notation for (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-methylphenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(1R)-1,3-diamino-2-oxopropyl]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The canonical SMILES for (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-methylphenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(1R)-1,3-diamino-2-oxopropyl]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is Cc1ccc(-c2ccc(C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](N)C(=O)CN)Cc4ccc(O)c(c4)-c4cc3ccc4O)cc2)cc1.

What is the InChIKey of (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-methylphenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(1R)-1,3-diamino-2-oxopropyl]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The InChIKey is SIIUDRNSHIGKQZ-JATVJGTJSA-N. The full InChI is InChI=1S/C44H52N8O8/c1-24-7-10-27(11-8-24)28-12-14-29(15-13-28)41(57)49-33(6-4-5-19-45)44(60)52(3)38-30-16-18-36(54)32(22-30)31-20-26(9-17-35(31)53)21-34(42(58)51-39(47)37(55)23-46)50-40(56)25(2)48-43(38)59/h7-18,20,22,25,33-34,38-39,53-54H,4-6,19,21,23,45-47H2,1-3H3,(H,48,59)(H,49,57)(H,50,56)(H,51,58)/t25-,33-,34-,38-,39+/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-methylphenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(1R)-1,3-diamino-2-oxopropyl]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-methylphenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(1R)-1,3-diamino-2-oxopropyl]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide has a molecular weight of 820.95 g/mol, XLogP of 1.64, 13 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-methylphenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(1R)-1,3-diamino-2-oxopropyl]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is sourced from PubChem (CID 144964897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).