(4S)-5-[[(2R)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxo-4-[3-(3-oxobutoxy)propanoylamino]pentanoic acid

C37H57N7O15S — CID 171804762

About (4S)-5-[[(2R)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxo-4-[3-(3-oxobutoxy)propanoylamino]pentanoic acid

(4S)-5-[[(2R)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxo-4-[3-(3-oxobutoxy)propanoylamino]pentanoic acid (PubChem CID 171804762) has the molecular formula C37H57N7O15S and a molecular weight of 871.96 g/mol. Its IUPAC name is (4S)-5-[[(2R)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxo-4-[3-(3-oxobutoxy)propanoylamino]pentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2R)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxo-4-[3-(3-oxobutoxy)propanoylamino]pentanoic acid
• PubChem CID: 171804762
• Molecular Formula: C37H57N7O15S
• Molecular Weight: 871.96 g/mol
• Exact Mass: 871.36
• IUPAC Name: (4S)-5-[[(2R)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxo-4-[3-(3-oxobutoxy)propanoylamino]pentanoic acid
• SMILES: CC(=O)CCOCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C37H57N7O15S/c1-21(2)31(35(52)42-26(7-6-16-39-37(38)54)32(49)40-25-10-8-24(9-11-25)19-59-36(53)22(3)4)44-34(51)28(20-60(55,56)57)43-33(50)27(12-13-30(47)48)41-29(46)15-18-58-17-14-23(5)45/h8-11,21-22,26-28,31H,6-7,12-20H2,1-5H3,(H,40,49)(H,41,46)(H,42,52)(H,43,50)(H,44,51)(H,47,48)(H3,38,39,54)(H,55,56,57)/t26-,27-,28-,31-/m0/s1
• InChIKey: VJJNZIDDNCZSPH-KFZSMJGVSA-N
• XLogP: -0.49
• TPSA: 344.89 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.96
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2R)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxo-4-[3-(3-oxobutoxy)propanoylamino]pentanoic acid?

The IUPAC name of (4S)-5-[[(2R)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxo-4-[3-(3-oxobutoxy)propanoylamino]pentanoic acid (CID 171804762) is (4S)-5-[[(2R)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxo-4-[3-(3-oxobutoxy)propanoylamino]pentanoic acid.

What is the SMILES notation for (4S)-5-[[(2R)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxo-4-[3-(3-oxobutoxy)propanoylamino]pentanoic acid?

The canonical SMILES for (4S)-5-[[(2R)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxo-4-[3-(3-oxobutoxy)propanoylamino]pentanoic acid is CC(=O)CCOCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)C)cc1)C(C)C.

What is the InChIKey of (4S)-5-[[(2R)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxo-4-[3-(3-oxobutoxy)propanoylamino]pentanoic acid?

The InChIKey is VJJNZIDDNCZSPH-KFZSMJGVSA-N. The full InChI is InChI=1S/C37H57N7O15S/c1-21(2)31(35(52)42-26(7-6-16-39-37(38)54)32(49)40-25-10-8-24(9-11-25)19-59-36(53)22(3)4)44-34(51)28(20-60(55,56)57)43-33(50)27(12-13-30(47)48)41-29(46)15-18-58-17-14-23(5)45/h8-11,21-22,26-28,31H,6-7,12-20H2,1-5H3,(H,40,49)(H,41,46)(H,42,52)(H,43,50)(H,44,51)(H,47,48)(H3,38,39,54)(H,55,56,57)/t26-,27-,28-,31-/m0/s1.

What are the key properties of (4S)-5-[[(2R)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxo-4-[3-(3-oxobutoxy)propanoylamino]pentanoic acid?

(4S)-5-[[(2R)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxo-4-[3-(3-oxobutoxy)propanoylamino]pentanoic acid has a molecular weight of 871.96 g/mol, XLogP of -0.49, 28 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2R)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxo-4-[3-(3-oxobutoxy)propanoylamino]pentanoic acid is sourced from PubChem (CID 171804762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).