(3S)-3-amino-4-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-2-(3-aminopropyl)-5-benzyl-17-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-20-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-1-yl]-4-oxobutanoic acid

C53H69N11O13 — CID 101348453

About (3S)-3-amino-4-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-2-(3-aminopropyl)-5-benzyl-17-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-20-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-1-yl]-4-oxobutanoic acid

(3S)-3-amino-4-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-2-(3-aminopropyl)-5-benzyl-17-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-20-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-1-yl]-4-oxobutanoic acid (PubChem CID 101348453) has the molecular formula C53H69N11O13 and a molecular weight of 1068.20 g/mol. Its IUPAC name is (3S)-3-amino-4-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-2-(3-aminopropyl)-5-benzyl-17-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-20-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-1-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-amino-4-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-2-(3-aminopropyl)-5-benzyl-17-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-20-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-1-yl]-4-oxobutanoic acid
• PubChem CID: 101348453
• Molecular Formula: C53H69N11O13
• Molecular Weight: 1068.20 g/mol
• Exact Mass: 1067.51
• IUPAC Name: (3S)-3-amino-4-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-2-(3-aminopropyl)-5-benzyl-17-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-20-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-1-yl]-4-oxobutanoic acid
• SMILES: CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCN)N(C(=O)[C@@H](N)CC(=O)O)C1=O
• InChI: InChI=1S/C53H69N11O13/c1-29(2)45-53(77)64(52(76)35(56)26-43(66)67)42(16-10-22-55)51(75)62-39(23-30-11-4-3-5-12-30)48(72)60-40(25-32-28-57-36-14-7-6-13-34(32)36)49(73)58-37(15-8-9-21-54)46(70)59-38(24-31-17-19-33(65)20-18-31)47(71)61-41(27-44(68)69)50(74)63-45/h3-7,11-14,17-20,28-29,35,37-42,45,57,65H,8-10,15-16,21-27,54-56H2,1-2H3,(H,58,73)(H,59,70)(H,60,72)(H,61,71)(H,62,75)(H,63,74)(H,66,67)(H,68,69)/t35-,37-,38-,39-,40-,41-,42-,45-/m0/s1
• InChIKey: NPGOVBALGVECBK-UYJQPRDASA-N
• XLogP: -0.65
• TPSA: 400.66 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.20
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-2-(3-aminopropyl)-5-benzyl-17-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-20-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-1-yl]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-amino-4-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-2-(3-aminopropyl)-5-benzyl-17-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-20-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-1-yl]-4-oxobutanoic acid (CID 101348453) is (3S)-3-amino-4-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-2-(3-aminopropyl)-5-benzyl-17-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-20-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-1-yl]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-amino-4-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-2-(3-aminopropyl)-5-benzyl-17-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-20-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-1-yl]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-amino-4-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-2-(3-aminopropyl)-5-benzyl-17-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-20-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-1-yl]-4-oxobutanoic acid is CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCN)N(C(=O)[C@@H](N)CC(=O)O)C1=O.

What is the InChIKey of (3S)-3-amino-4-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-2-(3-aminopropyl)-5-benzyl-17-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-20-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-1-yl]-4-oxobutanoic acid?

The InChIKey is NPGOVBALGVECBK-UYJQPRDASA-N. The full InChI is InChI=1S/C53H69N11O13/c1-29(2)45-53(77)64(52(76)35(56)26-43(66)67)42(16-10-22-55)51(75)62-39(23-30-11-4-3-5-12-30)48(72)60-40(25-32-28-57-36-14-7-6-13-34(32)36)49(73)58-37(15-8-9-21-54)46(70)59-38(24-31-17-19-33(65)20-18-31)47(71)61-41(27-44(68)69)50(74)63-45/h3-7,11-14,17-20,28-29,35,37-42,45,57,65H,8-10,15-16,21-27,54-56H2,1-2H3,(H,58,73)(H,59,70)(H,60,72)(H,61,71)(H,62,75)(H,63,74)(H,66,67)(H,68,69)/t35-,37-,38-,39-,40-,41-,42-,45-/m0/s1.

What are the key properties of (3S)-3-amino-4-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-2-(3-aminopropyl)-5-benzyl-17-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-20-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-1-yl]-4-oxobutanoic acid?

(3S)-3-amino-4-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-2-(3-aminopropyl)-5-benzyl-17-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-20-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-1-yl]-4-oxobutanoic acid has a molecular weight of 1068.20 g/mol, XLogP of -0.65, 19 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-2-(3-aminopropyl)-5-benzyl-17-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-20-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 101348453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).