(3S)-3-[[(5S,8S,23S)-23-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(1H-indol-3-ylmethyl)-3,6,13,18,24-pentaoxo-1,4,7,12,19-pentazacyclotetracosane-8-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

C53H67N11O13 — CID 10606117

About (3S)-3-[[(5S,8S,23S)-23-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(1H-indol-3-ylmethyl)-3,6,13,18,24-pentaoxo-1,4,7,12,19-pentazacyclotetracosane-8-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(5S,8S,23S)-23-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(1H-indol-3-ylmethyl)-3,6,13,18,24-pentaoxo-1,4,7,12,19-pentazacyclotetracosane-8-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 10606117) has the molecular formula C53H67N11O13 and a molecular weight of 1066.18 g/mol. Its IUPAC name is (3S)-3-[[(5S,8S,23S)-23-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(1H-indol-3-ylmethyl)-3,6,13,18,24-pentaoxo-1,4,7,12,19-pentazacyclotetracosane-8-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(5S,8S,23S)-23-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(1H-indol-3-ylmethyl)-3,6,13,18,24-pentaoxo-1,4,7,12,19-pentazacyclotetracosane-8-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 10606117
• Molecular Formula: C53H67N11O13
• Molecular Weight: 1066.18 g/mol
• Exact Mass: 1065.49
• IUPAC Name: (3S)-3-[[(5S,8S,23S)-23-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(1H-indol-3-ylmethyl)-3,6,13,18,24-pentaoxo-1,4,7,12,19-pentazacyclotetracosane-8-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCCNC(=O)CCCCC(=O)NCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O
• InChI: InChI=1S/C53H67N11O13/c1-31(65)59-41(26-33-19-21-35(66)22-20-33)51(75)61-38-15-9-23-55-44(67)17-7-8-18-45(68)56-24-10-16-39(50(74)64-43(28-47(70)71)53(77)63-40(48(54)72)25-32-11-3-2-4-12-32)62-52(76)42(60-46(69)30-58-49(38)73)27-34-29-57-37-14-6-5-13-36(34)37/h2-6,11-14,19-22,29,38-43,57,66H,7-10,15-18,23-28,30H2,1H3,(H2,54,72)(H,55,67)(H,56,68)(H,58,73)(H,59,65)(H,60,69)(H,61,75)(H,62,76)(H,63,77)(H,64,74)(H,70,71)/t38-,39-,40-,41-,42-,43-/m0/s1
• InChIKey: BOFRSXDOZRIDOE-KHVQSSSXSA-N
• XLogP: -0.73
• TPSA: 378.31 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.18
LogP ≤ 5	-0.73
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(5S,8S,23S)-23-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(1H-indol-3-ylmethyl)-3,6,13,18,24-pentaoxo-1,4,7,12,19-pentazacyclotetracosane-8-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(5S,8S,23S)-23-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(1H-indol-3-ylmethyl)-3,6,13,18,24-pentaoxo-1,4,7,12,19-pentazacyclotetracosane-8-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (CID 10606117) is (3S)-3-[[(5S,8S,23S)-23-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(1H-indol-3-ylmethyl)-3,6,13,18,24-pentaoxo-1,4,7,12,19-pentazacyclotetracosane-8-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(5S,8S,23S)-23-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(1H-indol-3-ylmethyl)-3,6,13,18,24-pentaoxo-1,4,7,12,19-pentazacyclotetracosane-8-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(5S,8S,23S)-23-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(1H-indol-3-ylmethyl)-3,6,13,18,24-pentaoxo-1,4,7,12,19-pentazacyclotetracosane-8-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCCNC(=O)CCCCC(=O)NCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O.

What is the InChIKey of (3S)-3-[[(5S,8S,23S)-23-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(1H-indol-3-ylmethyl)-3,6,13,18,24-pentaoxo-1,4,7,12,19-pentazacyclotetracosane-8-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is BOFRSXDOZRIDOE-KHVQSSSXSA-N. The full InChI is InChI=1S/C53H67N11O13/c1-31(65)59-41(26-33-19-21-35(66)22-20-33)51(75)61-38-15-9-23-55-44(67)17-7-8-18-45(68)56-24-10-16-39(50(74)64-43(28-47(70)71)53(77)63-40(48(54)72)25-32-11-3-2-4-12-32)62-52(76)42(60-46(69)30-58-49(38)73)27-34-29-57-37-14-6-5-13-36(34)37/h2-6,11-14,19-22,29,38-43,57,66H,7-10,15-18,23-28,30H2,1H3,(H2,54,72)(H,55,67)(H,56,68)(H,58,73)(H,59,65)(H,60,69)(H,61,75)(H,62,76)(H,63,77)(H,64,74)(H,70,71)/t38-,39-,40-,41-,42-,43-/m0/s1.

What are the key properties of (3S)-3-[[(5S,8S,23S)-23-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(1H-indol-3-ylmethyl)-3,6,13,18,24-pentaoxo-1,4,7,12,19-pentazacyclotetracosane-8-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(5S,8S,23S)-23-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(1H-indol-3-ylmethyl)-3,6,13,18,24-pentaoxo-1,4,7,12,19-pentazacyclotetracosane-8-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1066.18 g/mol, XLogP of -0.73, 16 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(5S,8S,23S)-23-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(1H-indol-3-ylmethyl)-3,6,13,18,24-pentaoxo-1,4,7,12,19-pentazacyclotetracosane-8-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10606117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).