(2S)-2-[5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentylcarbamoylamino]pentanedioic acid

C31H45N7O13S — CID 166722735

About (2S)-2-[5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentylcarbamoylamino]pentanedioic acid

(2S)-2-[5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentylcarbamoylamino]pentanedioic acid (PubChem CID 166722735) has the molecular formula C31H45N7O13S and a molecular weight of 755.80 g/mol. Its IUPAC name is (2S)-2-[5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentylcarbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentylcarbamoylamino]pentanedioic acid
• PubChem CID: 166722735
• Molecular Formula: C31H45N7O13S
• Molecular Weight: 755.80 g/mol
• Exact Mass: 755.28
• IUPAC Name: (2S)-2-[5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentylcarbamoylamino]pentanedioic acid
• SMILES: O=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)NCc1ccc(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCCS)cc1)C(=O)O
• InChI: InChI=1S/C31H45N7O13S/c39-23(36-22(16-26(44)45)28(47)37-21(15-25(42)43)27(46)32-12-13-52)14-18-4-6-19(7-5-18)17-35-30(50)33-10-2-1-3-11-34-31(51)38-20(29(48)49)8-9-24(40)41/h4-7,20-22,52H,1-3,8-17H2,(H,32,46)(H,36,39)(H,37,47)(H,40,41)(H,42,43)(H,44,45)(H,48,49)(H2,33,35,50)(H2,34,38,51)/t20-,21-,22-/m0/s1
• InChIKey: VUDAEBWAIIFENL-FKBYEOEOSA-N
• XLogP: -1.22
• TPSA: 318.76 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.80
LogP ≤ 5	-1.22
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentylcarbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentylcarbamoylamino]pentanedioic acid (CID 166722735) is (2S)-2-[5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentylcarbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentylcarbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentylcarbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)NCc1ccc(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCCS)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentylcarbamoylamino]pentanedioic acid?

The InChIKey is VUDAEBWAIIFENL-FKBYEOEOSA-N. The full InChI is InChI=1S/C31H45N7O13S/c39-23(36-22(16-26(44)45)28(47)37-21(15-25(42)43)27(46)32-12-13-52)14-18-4-6-19(7-5-18)17-35-30(50)33-10-2-1-3-11-34-31(51)38-20(29(48)49)8-9-24(40)41/h4-7,20-22,52H,1-3,8-17H2,(H,32,46)(H,36,39)(H,37,47)(H,40,41)(H,42,43)(H,44,45)(H,48,49)(H2,33,35,50)(H2,34,38,51)/t20-,21-,22-/m0/s1.

What are the key properties of (2S)-2-[5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentylcarbamoylamino]pentanedioic acid?

(2S)-2-[5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentylcarbamoylamino]pentanedioic acid has a molecular weight of 755.80 g/mol, XLogP of -1.22, 25 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentylcarbamoylamino]pentanedioic acid is sourced from PubChem (CID 166722735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).