(2R)-2-[[(8S,11S,14S)-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-carbonyl]amino]propanoic acid

C50H75N7O11 — CID 89283400

About (2R)-2-[[(8S,11S,14S)-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-carbonyl]amino]propanoic acid

(2R)-2-[[(8S,11S,14S)-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-carbonyl]amino]propanoic acid (PubChem CID 89283400) has the molecular formula C50H75N7O11 and a molecular weight of 950.19 g/mol. Its IUPAC name is (2R)-2-[[(8S,11S,14S)-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-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(8S,11S,14S)-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-carbonyl]amino]propanoic acid
• PubChem CID: 89283400
• Molecular Formula: C50H75N7O11
• Molecular Weight: 950.19 g/mol
• Exact Mass: 949.55
• IUPAC Name: (2R)-2-[[(8S,11S,14S)-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-carbonyl]amino]propanoic acid
• 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)O)Cc2ccc(O)c(c2)-c2cc1ccc2C
• InChI: InChI=1S/C50H75N7O11/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(60)56(6)40(30-58)48(65)52-32(3)45(62)51-29-43(61)57(7)44-36-24-22-31(2)37(28-36)38-26-35(23-25-41(38)59)27-39(47(64)54-34(5)50(67)68)55-46(63)33(4)53-49(44)66/h22-26,28,32-34,39-40,44,58-59H,8-21,27,29-30H2,1-7H3,(H,51,62)(H,52,65)(H,53,66)(H,54,64)(H,55,63)(H,67,68)/t32-,33+,34-,39+,40-,44+/m1/s1
• InChIKey: CJEQUDQSDRLTCC-GIRGUBEBSA-N
• XLogP: 3.92
• TPSA: 263.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.19
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(8S,11S,14S)-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-carbonyl]amino]propanoic acid?

The IUPAC name of (2R)-2-[[(8S,11S,14S)-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-carbonyl]amino]propanoic acid (CID 89283400) is (2R)-2-[[(8S,11S,14S)-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-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2R)-2-[[(8S,11S,14S)-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-carbonyl]amino]propanoic acid?

The canonical SMILES for (2R)-2-[[(8S,11S,14S)-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-carbonyl]amino]propanoic acid 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)O)Cc2ccc(O)c(c2)-c2cc1ccc2C.

What is the InChIKey of (2R)-2-[[(8S,11S,14S)-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-carbonyl]amino]propanoic acid?

The InChIKey is CJEQUDQSDRLTCC-GIRGUBEBSA-N. The full InChI is InChI=1S/C50H75N7O11/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(60)56(6)40(30-58)48(65)52-32(3)45(62)51-29-43(61)57(7)44-36-24-22-31(2)37(28-36)38-26-35(23-25-41(38)59)27-39(47(64)54-34(5)50(67)68)55-46(63)33(4)53-49(44)66/h22-26,28,32-34,39-40,44,58-59H,8-21,27,29-30H2,1-7H3,(H,51,62)(H,52,65)(H,53,66)(H,54,64)(H,55,63)(H,67,68)/t32-,33+,34-,39+,40-,44+/m1/s1.

What are the key properties of (2R)-2-[[(8S,11S,14S)-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-carbonyl]amino]propanoic acid?

(2R)-2-[[(8S,11S,14S)-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-carbonyl]amino]propanoic acid has a molecular weight of 950.19 g/mol, XLogP of 3.92, 25 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(8S,11S,14S)-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-carbonyl]amino]propanoic acid is sourced from PubChem (CID 89283400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).