10-(4-aminobutyl)-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(2-amino-3-phenylpropanoyl)amino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

C51H69N11O11S2 — CID 74990044

About 10-(4-aminobutyl)-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(2-amino-3-phenylpropanoyl)amino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

10-(4-aminobutyl)-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(2-amino-3-phenylpropanoyl)amino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (PubChem CID 74990044) has the molecular formula C51H69N11O11S2 and a molecular weight of 1076.31 g/mol. Its IUPAC name is 10-(4-aminobutyl)-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(2-amino-3-phenylpropanoyl)amino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

Molecular Properties

• Compound Name: 10-(4-aminobutyl)-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(2-amino-3-phenylpropanoyl)amino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• PubChem CID: 74990044
• Molecular Formula: C51H69N11O11S2
• Molecular Weight: 1076.31 g/mol
• Exact Mass: 1075.46
• IUPAC Name: 10-(4-aminobutyl)-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(2-amino-3-phenylpropanoyl)amino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• SMILES: CC(O)C(NC(=O)C1NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(NC(=O)C(N)Cc2ccccc2)CSSC1(C)C)C(N)=O
• InChI: InChI=1S/C51H69N11O11S2/c1-27(63)40(43(54)66)60-50(73)42-51(3,4)75-74-26-39(59-44(67)34(53)22-29-12-6-5-7-13-29)48(71)57-37(23-30-17-19-32(65)20-18-30)46(69)58-38(24-31-25-55-35-15-9-8-14-33(31)35)47(70)56-36(16-10-11-21-52)45(68)61-41(28(2)64)49(72)62-42/h5-9,12-15,17-20,25,27-28,34,36-42,55,63-65H,10-11,16,21-24,26,52-53H2,1-4H3,(H2,54,66)(H,56,70)(H,57,71)(H,58,69)(H,59,67)(H,60,73)(H,61,68)(H,62,72)
• InChIKey: VSEYLDNPHYTJMJ-UHFFFAOYSA-N
• XLogP: -0.83
• TPSA: 375.31 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1076.31
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-(4-aminobutyl)-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(2-amino-3-phenylpropanoyl)amino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The IUPAC name of 10-(4-aminobutyl)-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(2-amino-3-phenylpropanoyl)amino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (CID 74990044) is 10-(4-aminobutyl)-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(2-amino-3-phenylpropanoyl)amino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

What is the SMILES notation for 10-(4-aminobutyl)-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(2-amino-3-phenylpropanoyl)amino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The canonical SMILES for 10-(4-aminobutyl)-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(2-amino-3-phenylpropanoyl)amino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is CC(O)C(NC(=O)C1NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(NC(=O)C(N)Cc2ccccc2)CSSC1(C)C)C(N)=O.

What is the InChIKey of 10-(4-aminobutyl)-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(2-amino-3-phenylpropanoyl)amino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The InChIKey is VSEYLDNPHYTJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H69N11O11S2/c1-27(63)40(43(54)66)60-50(73)42-51(3,4)75-74-26-39(59-44(67)34(53)22-29-12-6-5-7-13-29)48(71)57-37(23-30-17-19-32(65)20-18-30)46(69)58-38(24-31-25-55-35-15-9-8-14-33(31)35)47(70)56-36(16-10-11-21-52)45(68)61-41(28(2)64)49(72)62-42/h5-9,12-15,17-20,25,27-28,34,36-42,55,63-65H,10-11,16,21-24,26,52-53H2,1-4H3,(H2,54,66)(H,56,70)(H,57,71)(H,58,69)(H,59,67)(H,60,73)(H,61,68)(H,62,72).

What are the key properties of 10-(4-aminobutyl)-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(2-amino-3-phenylpropanoyl)amino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

10-(4-aminobutyl)-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(2-amino-3-phenylpropanoyl)amino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide has a molecular weight of 1076.31 g/mol, XLogP of -0.83, 17 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4-aminobutyl)-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(2-amino-3-phenylpropanoyl)amino]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is sourced from PubChem (CID 74990044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).