(2S)-2-[[(2R)-6-[[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]hexan-2-yl]carbamoylamino]pentanedioic acid

C32H47N7O13S — CID 129083125

About (2S)-2-[[(2R)-6-[[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]hexan-2-yl]carbamoylamino]pentanedioic acid

(2S)-2-[[(2R)-6-[[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]hexan-2-yl]carbamoylamino]pentanedioic acid (PubChem CID 129083125) has the molecular formula C32H47N7O13S and a molecular weight of 769.83 g/mol. Its IUPAC name is (2S)-2-[[(2R)-6-[[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]hexan-2-yl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-6-[[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]hexan-2-yl]carbamoylamino]pentanedioic acid
• PubChem CID: 129083125
• Molecular Formula: C32H47N7O13S
• Molecular Weight: 769.83 g/mol
• Exact Mass: 769.30
• IUPAC Name: (2S)-2-[[(2R)-6-[[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]hexan-2-yl]carbamoylamino]pentanedioic acid
• SMILES: C[C@H](CCCCNC(=O)NCc1ccc(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCCS)cc1)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C32H47N7O13S/c1-18(36-32(52)39-21(30(49)50)9-10-25(41)42)4-2-3-11-34-31(51)35-17-20-7-5-19(6-8-20)14-24(40)37-23(16-27(45)46)29(48)38-22(15-26(43)44)28(47)33-12-13-53/h5-8,18,21-23,53H,2-4,9-17H2,1H3,(H,33,47)(H,37,40)(H,38,48)(H,41,42)(H,43,44)(H,45,46)(H,49,50)(H2,34,35,51)(H2,36,39,52)/t18-,21+,22+,23+/m1/s1
• InChIKey: TZCYOVZCUYXWTH-PVSGBFIBSA-N
• XLogP: -0.83
• TPSA: 318.76 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.83
LogP ≤ 5	-0.83
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-[[(2R)-6-[[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]hexan-2-yl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(2R)-6-[[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]hexan-2-yl]carbamoylamino]pentanedioic acid (CID 129083125) is (2S)-2-[[(2R)-6-[[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]hexan-2-yl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(2R)-6-[[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]hexan-2-yl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(2R)-6-[[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]hexan-2-yl]carbamoylamino]pentanedioic acid is C[C@H](CCCCNC(=O)NCc1ccc(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCCS)cc1)NC(=O)N[C@@H](CCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2R)-6-[[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]hexan-2-yl]carbamoylamino]pentanedioic acid?

The InChIKey is TZCYOVZCUYXWTH-PVSGBFIBSA-N. The full InChI is InChI=1S/C32H47N7O13S/c1-18(36-32(52)39-21(30(49)50)9-10-25(41)42)4-2-3-11-34-31(51)35-17-20-7-5-19(6-8-20)14-24(40)37-23(16-27(45)46)29(48)38-22(15-26(43)44)28(47)33-12-13-53/h5-8,18,21-23,53H,2-4,9-17H2,1H3,(H,33,47)(H,37,40)(H,38,48)(H,41,42)(H,43,44)(H,45,46)(H,49,50)(H2,34,35,51)(H2,36,39,52)/t18-,21+,22+,23+/m1/s1.

What are the key properties of (2S)-2-[[(2R)-6-[[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]hexan-2-yl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(2R)-6-[[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]hexan-2-yl]carbamoylamino]pentanedioic acid has a molecular weight of 769.83 g/mol, XLogP of -0.83, 25 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-6-[[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]hexan-2-yl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 129083125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).