(2S)-1-[2-[[(8S,11S,14S)-14-[[2-[[(2S)-2-amino-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-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-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid

C52H77N9O13 — CID 126687510

About (2S)-1-[2-[[(8S,11S,14S)-14-[[2-[[(2S)-2-amino-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-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-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[[(8S,11S,14S)-14-[[2-[[(2S)-2-amino-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-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-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 126687510) has the molecular formula C52H77N9O13 and a molecular weight of 1036.24 g/mol. Its IUPAC name is (2S)-1-[2-[[(8S,11S,14S)-14-[[2-[[(2S)-2-amino-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-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-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[2-[[(8S,11S,14S)-14-[[2-[[(2S)-2-amino-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-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-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 126687510
• Molecular Formula: C52H77N9O13
• Molecular Weight: 1036.24 g/mol
• Exact Mass: 1035.56
• IUPAC Name: (2S)-1-[2-[[(8S,11S,14S)-14-[[2-[[(2S)-2-amino-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-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-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](N)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N2CCC[C@H]2C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O
• InChI: InChI=1S/C52H77N9O13/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-42(65)59(3)39(31-62)49(70)58-46(53)51(72)55-29-43(66)60(4)45-34-22-24-41(64)36(28-34)35-26-33(21-23-40(35)63)27-37(57-47(68)32(2)56-50(45)71)48(69)54-30-44(67)61-25-18-19-38(61)52(73)74/h21-24,26,28,32,37-39,45-46,62-64H,5-20,25,27,29-31,53H2,1-4H3,(H,54,69)(H,55,72)(H,56,71)(H,57,68)(H,58,70)(H,73,74)/t32-,37-,38-,39+,45-,46-/m0/s1
• InChIKey: BZPPJSBTQWWZNZ-OCBQLNIPSA-N
• XLogP: 1.82
• TPSA: 330.44 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1036.24
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

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 (2S)-1-[2-[[(8S,11S,14S)-14-[[2-[[(2S)-2-amino-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-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-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[2-[[(8S,11S,14S)-14-[[2-[[(2S)-2-amino-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-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-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid (CID 126687510) is (2S)-1-[2-[[(8S,11S,14S)-14-[[2-[[(2S)-2-amino-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-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-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[2-[[(8S,11S,14S)-14-[[2-[[(2S)-2-amino-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-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-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[2-[[(8S,11S,14S)-14-[[2-[[(2S)-2-amino-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-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-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid is CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](N)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N2CCC[C@H]2C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O.

What is the InChIKey of (2S)-1-[2-[[(8S,11S,14S)-14-[[2-[[(2S)-2-amino-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-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-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The InChIKey is BZPPJSBTQWWZNZ-OCBQLNIPSA-N. The full InChI is InChI=1S/C52H77N9O13/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-42(65)59(3)39(31-62)49(70)58-46(53)51(72)55-29-43(66)60(4)45-34-22-24-41(64)36(28-34)35-26-33(21-23-40(35)63)27-37(57-47(68)32(2)56-50(45)71)48(69)54-30-44(67)61-25-18-19-38(61)52(73)74/h21-24,26,28,32,37-39,45-46,62-64H,5-20,25,27,29-31,53H2,1-4H3,(H,54,69)(H,55,72)(H,56,71)(H,57,68)(H,58,70)(H,73,74)/t32-,37-,38-,39+,45-,46-/m0/s1.

What are the key properties of (2S)-1-[2-[[(8S,11S,14S)-14-[[2-[[(2S)-2-amino-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-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-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[2-[[(8S,11S,14S)-14-[[2-[[(2S)-2-amino-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-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-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 1036.24 g/mol, XLogP of 1.82, 26 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[[(8S,11S,14S)-14-[[2-[[(2S)-2-amino-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-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-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 126687510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).