(8S,11S,14S)-N-[(2S)-4-amino-3,4-dioxobutan-2-yl]-14-[[2-[[(2R)-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3-hydroxy-11,18-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

C51H76N8O11 — CID 89283686

About (8S,11S,14S)-N-[(2S)-4-amino-3,4-dioxobutan-2-yl]-14-[[2-[[(2R)-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3-hydroxy-11,18-dimethyl-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)-N-[(2S)-4-amino-3,4-dioxobutan-2-yl]-14-[[2-[[(2R)-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3-hydroxy-11,18-dimethyl-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 89283686) has the molecular formula C51H76N8O11 and a molecular weight of 977.21 g/mol. Its IUPAC name is (8S,11S,14S)-N-[(2S)-4-amino-3,4-dioxobutan-2-yl]-14-[[2-[[(2R)-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3-hydroxy-11,18-dimethyl-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)-N-[(2S)-4-amino-3,4-dioxobutan-2-yl]-14-[[2-[[(2R)-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3-hydroxy-11,18-dimethyl-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: 89283686
• Molecular Formula: C51H76N8O11
• Molecular Weight: 977.21 g/mol
• Exact Mass: 976.56
• IUPAC Name: (8S,11S,14S)-N-[(2S)-4-amino-3,4-dioxobutan-2-yl]-14-[[2-[[(2R)-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3-hydroxy-11,18-dimethyl-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: CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)C(N)=O)Cc2ccc(O)c(c2)-c2cc1ccc2C
• InChI: InChI=1S/C51H76N8O11/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(62)58(6)40(30-60)50(69)55-33(4)47(66)53-29-43(63)59(7)44-36-24-22-31(2)37(28-36)38-26-35(23-25-41(38)61)27-39(57-48(67)34(5)56-51(44)70)49(68)54-32(3)45(64)46(52)65/h22-26,28,32-34,39-40,44,60-61H,8-21,27,29-30H2,1-7H3,(H2,52,65)(H,53,66)(H,54,68)(H,55,69)(H,56,70)(H,57,67)/t32-,33+,34-,39-,40+,44-/m0/s1
• InChIKey: FRWAUCGDHHLYIJ-IXRJMCDVSA-N
• XLogP: 2.89
• TPSA: 286.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.21
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-N-[(2S)-4-amino-3,4-dioxobutan-2-yl]-14-[[2-[[(2R)-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3-hydroxy-11,18-dimethyl-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)-N-[(2S)-4-amino-3,4-dioxobutan-2-yl]-14-[[2-[[(2R)-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3-hydroxy-11,18-dimethyl-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 89283686) is (8S,11S,14S)-N-[(2S)-4-amino-3,4-dioxobutan-2-yl]-14-[[2-[[(2R)-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3-hydroxy-11,18-dimethyl-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)-N-[(2S)-4-amino-3,4-dioxobutan-2-yl]-14-[[2-[[(2R)-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3-hydroxy-11,18-dimethyl-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)-N-[(2S)-4-amino-3,4-dioxobutan-2-yl]-14-[[2-[[(2R)-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3-hydroxy-11,18-dimethyl-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 CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)C(N)=O)Cc2ccc(O)c(c2)-c2cc1ccc2C.

What is the InChIKey of (8S,11S,14S)-N-[(2S)-4-amino-3,4-dioxobutan-2-yl]-14-[[2-[[(2R)-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3-hydroxy-11,18-dimethyl-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 FRWAUCGDHHLYIJ-IXRJMCDVSA-N. The full InChI is InChI=1S/C51H76N8O11/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(62)58(6)40(30-60)50(69)55-33(4)47(66)53-29-43(63)59(7)44-36-24-22-31(2)37(28-36)38-26-35(23-25-41(38)61)27-39(57-48(67)34(5)56-51(44)70)49(68)54-32(3)45(64)46(52)65/h22-26,28,32-34,39-40,44,60-61H,8-21,27,29-30H2,1-7H3,(H2,52,65)(H,53,66)(H,54,68)(H,55,69)(H,56,70)(H,57,67)/t32-,33+,34-,39-,40+,44-/m0/s1.

What are the key properties of (8S,11S,14S)-N-[(2S)-4-amino-3,4-dioxobutan-2-yl]-14-[[2-[[(2R)-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3-hydroxy-11,18-dimethyl-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)-N-[(2S)-4-amino-3,4-dioxobutan-2-yl]-14-[[2-[[(2R)-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3-hydroxy-11,18-dimethyl-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 977.21 g/mol, XLogP of 2.89, 26 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-N-[(2S)-4-amino-3,4-dioxobutan-2-yl]-14-[[2-[[(2R)-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3-hydroxy-11,18-dimethyl-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 89283686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).