(3S)-3-[[4-[[(2R)-4-[[1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-3-oxo-1-sulfanylbutan-2-yl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-oxo-1-(4-sulfooxyphenyl)butan-2-yl]amino]-4-oxobutanoic acid

C41H51N7O14S2 — CID 58774110

About (3S)-3-[[4-[[(2R)-4-[[1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-3-oxo-1-sulfanylbutan-2-yl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-oxo-1-(4-sulfooxyphenyl)butan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[4-[[(2R)-4-[[1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-3-oxo-1-sulfanylbutan-2-yl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-oxo-1-(4-sulfooxyphenyl)butan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 58774110) has the molecular formula C41H51N7O14S2 and a molecular weight of 930.03 g/mol. Its IUPAC name is (3S)-3-[[4-[[(2R)-4-[[1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-3-oxo-1-sulfanylbutan-2-yl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-oxo-1-(4-sulfooxyphenyl)butan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[4-[[(2R)-4-[[1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-3-oxo-1-sulfanylbutan-2-yl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-oxo-1-(4-sulfooxyphenyl)butan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 58774110
• Molecular Formula: C41H51N7O14S2
• Molecular Weight: 930.03 g/mol
• Exact Mass: 929.29
• IUPAC Name: (3S)-3-[[4-[[(2R)-4-[[1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-3-oxo-1-sulfanylbutan-2-yl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-oxo-1-(4-sulfooxyphenyl)butan-2-yl]amino]-4-oxobutanoic acid
• SMILES: NC(=O)C(CCc1ccc(O)cc1)NCC(=O)[C@H](CS)NC(=O)CCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)CN[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C41H51N7O14S2/c42-39(56)29(15-10-24-6-11-27(49)12-7-24)44-22-35(51)33(23-63)47-37(53)17-16-36(52)46-32(20-38(54)55)41(58)48-30(18-26-8-13-28(14-9-26)62-64(59,60)61)34(50)21-45-31(40(43)57)19-25-4-2-1-3-5-25/h1-9,11-14,29-33,44-45,49,63H,10,15-23H2,(H2,42,56)(H2,43,57)(H,46,52)(H,47,53)(H,48,58)(H,54,55)(H,59,60,61)/t29?,30-,31-,32-,33-/m0/s1
• InChIKey: XJBPDFHOGWJKMF-JQWWBYMMSA-N
• XLogP: -1.34
• TPSA: 352.81 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.03
LogP ≤ 5	-1.34
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-[[(2R)-4-[[1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-3-oxo-1-sulfanylbutan-2-yl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-oxo-1-(4-sulfooxyphenyl)butan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[4-[[(2R)-4-[[1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-3-oxo-1-sulfanylbutan-2-yl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-oxo-1-(4-sulfooxyphenyl)butan-2-yl]amino]-4-oxobutanoic acid (CID 58774110) is (3S)-3-[[4-[[(2R)-4-[[1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-3-oxo-1-sulfanylbutan-2-yl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-oxo-1-(4-sulfooxyphenyl)butan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[4-[[(2R)-4-[[1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-3-oxo-1-sulfanylbutan-2-yl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-oxo-1-(4-sulfooxyphenyl)butan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[4-[[(2R)-4-[[1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-3-oxo-1-sulfanylbutan-2-yl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-oxo-1-(4-sulfooxyphenyl)butan-2-yl]amino]-4-oxobutanoic acid is NC(=O)C(CCc1ccc(O)cc1)NCC(=O)[C@H](CS)NC(=O)CCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)CN[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of (3S)-3-[[4-[[(2R)-4-[[1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-3-oxo-1-sulfanylbutan-2-yl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-oxo-1-(4-sulfooxyphenyl)butan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is XJBPDFHOGWJKMF-JQWWBYMMSA-N. The full InChI is InChI=1S/C41H51N7O14S2/c42-39(56)29(15-10-24-6-11-27(49)12-7-24)44-22-35(51)33(23-63)47-37(53)17-16-36(52)46-32(20-38(54)55)41(58)48-30(18-26-8-13-28(14-9-26)62-64(59,60)61)34(50)21-45-31(40(43)57)19-25-4-2-1-3-5-25/h1-9,11-14,29-33,44-45,49,63H,10,15-23H2,(H2,42,56)(H2,43,57)(H,46,52)(H,47,53)(H,48,58)(H,54,55)(H,59,60,61)/t29?,30-,31-,32-,33-/m0/s1.

What are the key properties of (3S)-3-[[4-[[(2R)-4-[[1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-3-oxo-1-sulfanylbutan-2-yl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-oxo-1-(4-sulfooxyphenyl)butan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[4-[[(2R)-4-[[1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-3-oxo-1-sulfanylbutan-2-yl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-oxo-1-(4-sulfooxyphenyl)butan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 930.03 g/mol, XLogP of -1.34, 29 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[4-[[(2R)-4-[[1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-3-oxo-1-sulfanylbutan-2-yl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-oxo-1-(4-sulfooxyphenyl)butan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 58774110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).