(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11S,18S)-11-benzyl-8-(carboxymethyl)-2-(1H-indol-3-ylmethyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-18-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid

C52H65N11O17S3 — CID 73351737

About (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11S,18S)-11-benzyl-8-(carboxymethyl)-2-(1H-indol-3-ylmethyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-18-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11S,18S)-11-benzyl-8-(carboxymethyl)-2-(1H-indol-3-ylmethyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-18-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 73351737) has the molecular formula C52H65N11O17S3 and a molecular weight of 1212.35 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11S,18S)-11-benzyl-8-(carboxymethyl)-2-(1H-indol-3-ylmethyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-18-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11S,18S)-11-benzyl-8-(carboxymethyl)-2-(1H-indol-3-ylmethyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-18-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 73351737
• Molecular Formula: C52H65N11O17S3
• Molecular Weight: 1212.35 g/mol
• Exact Mass: 1211.37
• IUPAC Name: (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11S,18S)-11-benzyl-8-(carboxymethyl)-2-(1H-indol-3-ylmethyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-18-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CSCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2ccc(OS(=O)(=O)O)cc2)NC(=O)[C@@H](N)CC(=O)O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O
• InChI: InChI=1S/C52H65N11O17S3/c1-81-18-16-35-47(71)62-40(24-44(67)68)51(75)60-37(20-28-8-4-3-5-9-28)46(70)56-27-42(64)55-26-41(52(76)61-39(50(74)58-35)22-30-25-54-34-11-7-6-10-32(30)34)63-48(72)36(17-19-82-2)57-49(73)38(59-45(69)33(53)23-43(65)66)21-29-12-14-31(15-13-29)80-83(77,78)79/h3-15,25,33,35-41,54H,16-24,26-27,53H2,1-2H3,(H,55,64)(H,56,70)(H,57,73)(H,58,74)(H,59,69)(H,60,75)(H,61,76)(H,62,71)(H,63,72)(H,65,66)(H,67,68)(H,77,78,79)/t33-,35-,36-,37-,38-,39-,40-,41-/m0/s1
• InChIKey: QIHKNLDTPMGJPL-UMFIYRSOSA-N
• XLogP: -2.20
• TPSA: 441.91 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1212.35
LogP ≤ 5	-2.20
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11S,18S)-11-benzyl-8-(carboxymethyl)-2-(1H-indol-3-ylmethyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-18-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11S,18S)-11-benzyl-8-(carboxymethyl)-2-(1H-indol-3-ylmethyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-18-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid (CID 73351737) is (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11S,18S)-11-benzyl-8-(carboxymethyl)-2-(1H-indol-3-ylmethyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-18-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11S,18S)-11-benzyl-8-(carboxymethyl)-2-(1H-indol-3-ylmethyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-18-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11S,18S)-11-benzyl-8-(carboxymethyl)-2-(1H-indol-3-ylmethyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-18-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid is CSCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2ccc(OS(=O)(=O)O)cc2)NC(=O)[C@@H](N)CC(=O)O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O.

What is the InChIKey of (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11S,18S)-11-benzyl-8-(carboxymethyl)-2-(1H-indol-3-ylmethyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-18-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is QIHKNLDTPMGJPL-UMFIYRSOSA-N. The full InChI is InChI=1S/C52H65N11O17S3/c1-81-18-16-35-47(71)62-40(24-44(67)68)51(75)60-37(20-28-8-4-3-5-9-28)46(70)56-27-42(64)55-26-41(52(76)61-39(50(74)58-35)22-30-25-54-34-11-7-6-10-32(30)34)63-48(72)36(17-19-82-2)57-49(73)38(59-45(69)33(53)23-43(65)66)21-29-12-14-31(15-13-29)80-83(77,78)79/h3-15,25,33,35-41,54H,16-24,26-27,53H2,1-2H3,(H,55,64)(H,56,70)(H,57,73)(H,58,74)(H,59,69)(H,60,75)(H,61,76)(H,62,71)(H,63,72)(H,65,66)(H,67,68)(H,77,78,79)/t33-,35-,36-,37-,38-,39-,40-,41-/m0/s1.

What are the key properties of (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11S,18S)-11-benzyl-8-(carboxymethyl)-2-(1H-indol-3-ylmethyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-18-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11S,18S)-11-benzyl-8-(carboxymethyl)-2-(1H-indol-3-ylmethyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-18-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1212.35 g/mol, XLogP of -2.20, 24 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11S,18S)-11-benzyl-8-(carboxymethyl)-2-(1H-indol-3-ylmethyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-18-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 73351737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).