(2R)-2-[[(1R)-1-carboxy-4-[2-[2-[3-[[1-[(1-carboxy-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid

C31H43N5O15S — CID 59222896

About (2R)-2-[[(1R)-1-carboxy-4-[2-[2-[3-[[1-[(1-carboxy-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid

(2R)-2-[[(1R)-1-carboxy-4-[2-[2-[3-[[1-[(1-carboxy-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid (PubChem CID 59222896) has the molecular formula C31H43N5O15S and a molecular weight of 757.77 g/mol. Its IUPAC name is (2R)-2-[[(1R)-1-carboxy-4-[2-[2-[3-[[1-[(1-carboxy-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(1R)-1-carboxy-4-[2-[2-[3-[[1-[(1-carboxy-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid
• PubChem CID: 59222896
• Molecular Formula: C31H43N5O15S
• Molecular Weight: 757.77 g/mol
• Exact Mass: 757.25
• IUPAC Name: (2R)-2-[[(1R)-1-carboxy-4-[2-[2-[3-[[1-[(1-carboxy-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CC[C@@H](NC(=O)N[C@H](CCC(=O)NCCOCCOCCC(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(=O)C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C31H43N5O15S/c37-23(8-6-19(28(43)44)35-31(49)36-20(29(45)46)7-9-25(39)40)32-11-13-51-15-14-50-12-10-24(38)33-21(16-18-4-2-1-3-5-18)27(42)34-22(17-52)26(41)30(47)48/h1-5,19-22,52H,6-17H2,(H,32,37)(H,33,38)(H,34,42)(H,39,40)(H,43,44)(H,45,46)(H,47,48)(H2,35,36,49)/t19-,20-,21?,22?/m1/s1
• InChIKey: ICIXATRPQJPJNS-JTVPBKEVSA-N
• XLogP: -1.83
• TPSA: 313.16 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.77
LogP ≤ 5	-1.83
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1R)-1-carboxy-4-[2-[2-[3-[[1-[(1-carboxy-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2R)-2-[[(1R)-1-carboxy-4-[2-[2-[3-[[1-[(1-carboxy-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid (CID 59222896) is (2R)-2-[[(1R)-1-carboxy-4-[2-[2-[3-[[1-[(1-carboxy-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2R)-2-[[(1R)-1-carboxy-4-[2-[2-[3-[[1-[(1-carboxy-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2R)-2-[[(1R)-1-carboxy-4-[2-[2-[3-[[1-[(1-carboxy-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@@H](NC(=O)N[C@H](CCC(=O)NCCOCCOCCC(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(=O)C(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of (2R)-2-[[(1R)-1-carboxy-4-[2-[2-[3-[[1-[(1-carboxy-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid?

The InChIKey is ICIXATRPQJPJNS-JTVPBKEVSA-N. The full InChI is InChI=1S/C31H43N5O15S/c37-23(8-6-19(28(43)44)35-31(49)36-20(29(45)46)7-9-25(39)40)32-11-13-51-15-14-50-12-10-24(38)33-21(16-18-4-2-1-3-5-18)27(42)34-22(17-52)26(41)30(47)48/h1-5,19-22,52H,6-17H2,(H,32,37)(H,33,38)(H,34,42)(H,39,40)(H,43,44)(H,45,46)(H,47,48)(H2,35,36,49)/t19-,20-,21?,22?/m1/s1.

What are the key properties of (2R)-2-[[(1R)-1-carboxy-4-[2-[2-[3-[[1-[(1-carboxy-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid?

(2R)-2-[[(1R)-1-carboxy-4-[2-[2-[3-[[1-[(1-carboxy-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid has a molecular weight of 757.77 g/mol, XLogP of -1.83, 27 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(1R)-1-carboxy-4-[2-[2-[3-[[1-[(1-carboxy-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 59222896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).