(3R)-2-[[(7S,13S,16S,19R)-13-(4-aminobutyl)-7-benzyl-16-[(1R)-1-hydroxyethyl]-4-[[(2R)-2-(3-hydroxypropanoylamino)-3-phenylpropanoyl]amino]-10-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carbonyl]amino]-3-hydroxybutanoic acid

C53H69N9O13S2 — CID 158530992

About (3R)-2-[[(7S,13S,16S,19R)-13-(4-aminobutyl)-7-benzyl-16-[(1R)-1-hydroxyethyl]-4-[[(2R)-2-(3-hydroxypropanoylamino)-3-phenylpropanoyl]amino]-10-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carbonyl]amino]-3-hydroxybutanoic acid

(3R)-2-[[(7S,13S,16S,19R)-13-(4-aminobutyl)-7-benzyl-16-[(1R)-1-hydroxyethyl]-4-[[(2R)-2-(3-hydroxypropanoylamino)-3-phenylpropanoyl]amino]-10-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carbonyl]amino]-3-hydroxybutanoic acid (PubChem CID 158530992) has the molecular formula C53H69N9O13S2 and a molecular weight of 1104.32 g/mol. Its IUPAC name is (3R)-2-[[(7S,13S,16S,19R)-13-(4-aminobutyl)-7-benzyl-16-[(1R)-1-hydroxyethyl]-4-[[(2R)-2-(3-hydroxypropanoylamino)-3-phenylpropanoyl]amino]-10-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carbonyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (3R)-2-[[(7S,13S,16S,19R)-13-(4-aminobutyl)-7-benzyl-16-[(1R)-1-hydroxyethyl]-4-[[(2R)-2-(3-hydroxypropanoylamino)-3-phenylpropanoyl]amino]-10-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carbonyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 158530992
• Molecular Formula: C53H69N9O13S2
• Molecular Weight: 1104.32 g/mol
• Exact Mass: 1103.45
• IUPAC Name: (3R)-2-[[(7S,13S,16S,19R)-13-(4-aminobutyl)-7-benzyl-16-[(1R)-1-hydroxyethyl]-4-[[(2R)-2-(3-hydroxypropanoylamino)-3-phenylpropanoyl]amino]-10-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carbonyl]amino]-3-hydroxybutanoic acid
• SMILES: C[C@@H](O)C(NC(=O)[C@@H]1CSSCC(NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCO)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)C1)C(=O)O
• InChI: InChI=1S/C53H69N9O13S2/c1-30(64)45-43(66)26-35(47(68)62-46(31(2)65)53(74)75)28-76-77-29-42(60-49(70)39(56-44(67)20-22-63)23-32-13-5-3-6-14-32)52(73)58-40(24-33-15-7-4-8-16-33)50(71)59-41(25-34-27-55-37-18-10-9-17-36(34)37)51(72)57-38(48(69)61-45)19-11-12-21-54/h3-10,13-18,27,30-31,35,38-42,45-46,55,63-65H,11-12,19-26,28-29,54H2,1-2H3,(H,56,67)(H,57,72)(H,58,73)(H,59,71)(H,60,70)(H,61,69)(H,62,68)(H,74,75)/t30-,31-,35+,38+,39-,40+,41?,42?,45+,46?/m1/s1
• InChIKey: JKIMOXMOXXUIRY-DOURCUBZSA-N
• XLogP: -0.08
• TPSA: 360.57 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1104.32
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	13
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 (3R)-2-[[(7S,13S,16S,19R)-13-(4-aminobutyl)-7-benzyl-16-[(1R)-1-hydroxyethyl]-4-[[(2R)-2-(3-hydroxypropanoylamino)-3-phenylpropanoyl]amino]-10-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carbonyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of (3R)-2-[[(7S,13S,16S,19R)-13-(4-aminobutyl)-7-benzyl-16-[(1R)-1-hydroxyethyl]-4-[[(2R)-2-(3-hydroxypropanoylamino)-3-phenylpropanoyl]amino]-10-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carbonyl]amino]-3-hydroxybutanoic acid (CID 158530992) is (3R)-2-[[(7S,13S,16S,19R)-13-(4-aminobutyl)-7-benzyl-16-[(1R)-1-hydroxyethyl]-4-[[(2R)-2-(3-hydroxypropanoylamino)-3-phenylpropanoyl]amino]-10-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carbonyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for (3R)-2-[[(7S,13S,16S,19R)-13-(4-aminobutyl)-7-benzyl-16-[(1R)-1-hydroxyethyl]-4-[[(2R)-2-(3-hydroxypropanoylamino)-3-phenylpropanoyl]amino]-10-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carbonyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for (3R)-2-[[(7S,13S,16S,19R)-13-(4-aminobutyl)-7-benzyl-16-[(1R)-1-hydroxyethyl]-4-[[(2R)-2-(3-hydroxypropanoylamino)-3-phenylpropanoyl]amino]-10-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carbonyl]amino]-3-hydroxybutanoic acid is C[C@@H](O)C(NC(=O)[C@@H]1CSSCC(NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCO)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)C1)C(=O)O.

What is the InChIKey of (3R)-2-[[(7S,13S,16S,19R)-13-(4-aminobutyl)-7-benzyl-16-[(1R)-1-hydroxyethyl]-4-[[(2R)-2-(3-hydroxypropanoylamino)-3-phenylpropanoyl]amino]-10-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carbonyl]amino]-3-hydroxybutanoic acid?

The InChIKey is JKIMOXMOXXUIRY-DOURCUBZSA-N. The full InChI is InChI=1S/C53H69N9O13S2/c1-30(64)45-43(66)26-35(47(68)62-46(31(2)65)53(74)75)28-76-77-29-42(60-49(70)39(56-44(67)20-22-63)23-32-13-5-3-6-14-32)52(73)58-40(24-33-15-7-4-8-16-33)50(71)59-41(25-34-27-55-37-18-10-9-17-36(34)37)51(72)57-38(48(69)61-45)19-11-12-21-54/h3-10,13-18,27,30-31,35,38-42,45-46,55,63-65H,11-12,19-26,28-29,54H2,1-2H3,(H,56,67)(H,57,72)(H,58,73)(H,59,71)(H,60,70)(H,61,69)(H,62,68)(H,74,75)/t30-,31-,35+,38+,39-,40+,41?,42?,45+,46?/m1/s1.

What are the key properties of (3R)-2-[[(7S,13S,16S,19R)-13-(4-aminobutyl)-7-benzyl-16-[(1R)-1-hydroxyethyl]-4-[[(2R)-2-(3-hydroxypropanoylamino)-3-phenylpropanoyl]amino]-10-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carbonyl]amino]-3-hydroxybutanoic acid?

(3R)-2-[[(7S,13S,16S,19R)-13-(4-aminobutyl)-7-benzyl-16-[(1R)-1-hydroxyethyl]-4-[[(2R)-2-(3-hydroxypropanoylamino)-3-phenylpropanoyl]amino]-10-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carbonyl]amino]-3-hydroxybutanoic acid has a molecular weight of 1104.32 g/mol, XLogP of -0.08, 20 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-[[(7S,13S,16S,19R)-13-(4-aminobutyl)-7-benzyl-16-[(1R)-1-hydroxyethyl]-4-[[(2R)-2-(3-hydroxypropanoylamino)-3-phenylpropanoyl]amino]-10-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-6,9,12,15-tetrazacycloicosane-19-carbonyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 158530992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).