(2S,5R,8S,11S,14S,16Z,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,11-dibenzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxamide

C56H70N10O9 — CID 24777672

About (2S,5R,8S,11S,14S,16Z,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,11-dibenzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxamide

(2S,5R,8S,11S,14S,16Z,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,11-dibenzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxamide (PubChem CID 24777672) has the molecular formula C56H70N10O9 and a molecular weight of 1027.24 g/mol. Its IUPAC name is (2S,5R,8S,11S,14S,16Z,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,11-dibenzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxamide.

Molecular Properties

• Compound Name: (2S,5R,8S,11S,14S,16Z,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,11-dibenzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxamide
• PubChem CID: 24777672
• Molecular Formula: C56H70N10O9
• Molecular Weight: 1027.24 g/mol
• Exact Mass: 1026.53
• IUPAC Name: (2S,5R,8S,11S,14S,16Z,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,11-dibenzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxamide
• SMILES: C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1C/C=C\C[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
• InChI: InChI=1S/C56H70N10O9/c1-35(68)49(34-67)66-53(72)44-26-14-13-25-43(60-50(69)41(58)29-36-17-5-2-6-18-36)51(70)64-47(31-38-21-9-4-10-22-38)55(74)65-48(32-39-33-59-42-24-12-11-23-40(39)42)56(75)62-45(27-15-16-28-57)52(71)63-46(54(73)61-44)30-37-19-7-3-8-20-37/h2-14,17-24,33,35,41,43-49,59,67-68H,15-16,25-32,34,57-58H2,1H3,(H,60,69)(H,61,73)(H,62,75)(H,63,71)(H,64,70)(H,65,74)(H,66,72)/b14-13-/t35-,41-,43+,44+,45+,46+,47+,48-,49-/m1/s1
• InChIKey: VVRYKLAVRKNGHY-VUBFVVBWSA-N
• XLogP: 1.01
• TPSA: 311.99 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.24
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R,8S,11S,14S,16Z,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,11-dibenzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxamide?

The IUPAC name of (2S,5R,8S,11S,14S,16Z,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,11-dibenzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxamide (CID 24777672) is (2S,5R,8S,11S,14S,16Z,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,11-dibenzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxamide.

What is the SMILES notation for (2S,5R,8S,11S,14S,16Z,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,11-dibenzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxamide?

The canonical SMILES for (2S,5R,8S,11S,14S,16Z,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,11-dibenzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxamide is C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1C/C=C\C[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1.

What is the InChIKey of (2S,5R,8S,11S,14S,16Z,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,11-dibenzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxamide?

The InChIKey is VVRYKLAVRKNGHY-VUBFVVBWSA-N. The full InChI is InChI=1S/C56H70N10O9/c1-35(68)49(34-67)66-53(72)44-26-14-13-25-43(60-50(69)41(58)29-36-17-5-2-6-18-36)51(70)64-47(31-38-21-9-4-10-22-38)55(74)65-48(32-39-33-59-42-24-12-11-23-40(39)42)56(75)62-45(27-15-16-28-57)52(71)63-46(54(73)61-44)30-37-19-7-3-8-20-37/h2-14,17-24,33,35,41,43-49,59,67-68H,15-16,25-32,34,57-58H2,1H3,(H,60,69)(H,61,73)(H,62,75)(H,63,71)(H,64,70)(H,65,74)(H,66,72)/b14-13-/t35-,41-,43+,44+,45+,46+,47+,48-,49-/m1/s1.

What are the key properties of (2S,5R,8S,11S,14S,16Z,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,11-dibenzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxamide?

(2S,5R,8S,11S,14S,16Z,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,11-dibenzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxamide has a molecular weight of 1027.24 g/mol, XLogP of 1.01, 18 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,8S,11S,14S,16Z,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,11-dibenzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxamide is sourced from PubChem (CID 24777672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).