(2S)-10-[[(2S,5R)-5-[[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]methyl]-3-oxo-1,6-diphenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid

C45H61N7O16S — CID 158035324

About (2S)-10-[[(2S,5R)-5-[[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]methyl]-3-oxo-1,6-diphenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid

(2S)-10-[[(2S,5R)-5-[[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]methyl]-3-oxo-1,6-diphenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid (PubChem CID 158035324) has the molecular formula C45H61N7O16S and a molecular weight of 988.08 g/mol. Its IUPAC name is (2S)-10-[[(2S,5R)-5-[[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]methyl]-3-oxo-1,6-diphenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid.

Molecular Properties

• Compound Name: (2S)-10-[[(2S,5R)-5-[[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]methyl]-3-oxo-1,6-diphenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid
• PubChem CID: 158035324
• Molecular Formula: C45H61N7O16S
• Molecular Weight: 988.08 g/mol
• Exact Mass: 987.39
• IUPAC Name: (2S)-10-[[(2S,5R)-5-[[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]methyl]-3-oxo-1,6-diphenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid
• SMILES: N[C@@H](CNC[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C45H61N7O16S/c46-31(41(61)49-34(22-40(59)60)42(62)50-35(25-69)44(65)66)24-47-23-29(19-27-9-3-1-4-10-27)21-36(55)33(20-28-11-5-2-6-12-28)48-37(56)14-8-7-13-30(54)15-16-32(43(63)64)51-45(67)52-38(68-26-53)17-18-39(57)58/h1-6,9-12,26,29,31-35,38,47,69H,7-8,13-25,46H2,(H,48,56)(H,49,61)(H,50,62)(H,57,58)(H,59,60)(H,63,64)(H,65,66)(H2,51,52,67)/t29-,31+,32+,33+,34+,35+,38-/m1/s1
• InChIKey: JXHCEMRDDWBYAC-JYKIHBMLSA-N
• XLogP: -0.07
• TPSA: 376.12 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 36
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.08
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-10-[[(2S,5R)-5-[[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]methyl]-3-oxo-1,6-diphenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid?

The IUPAC name of (2S)-10-[[(2S,5R)-5-[[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]methyl]-3-oxo-1,6-diphenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid (CID 158035324) is (2S)-10-[[(2S,5R)-5-[[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]methyl]-3-oxo-1,6-diphenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid.

What is the SMILES notation for (2S)-10-[[(2S,5R)-5-[[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]methyl]-3-oxo-1,6-diphenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid?

The canonical SMILES for (2S)-10-[[(2S,5R)-5-[[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]methyl]-3-oxo-1,6-diphenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid is N[C@@H](CNC[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of (2S)-10-[[(2S,5R)-5-[[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]methyl]-3-oxo-1,6-diphenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid?

The InChIKey is JXHCEMRDDWBYAC-JYKIHBMLSA-N. The full InChI is InChI=1S/C45H61N7O16S/c46-31(41(61)49-34(22-40(59)60)42(62)50-35(25-69)44(65)66)24-47-23-29(19-27-9-3-1-4-10-27)21-36(55)33(20-28-11-5-2-6-12-28)48-37(56)14-8-7-13-30(54)15-16-32(43(63)64)51-45(67)52-38(68-26-53)17-18-39(57)58/h1-6,9-12,26,29,31-35,38,47,69H,7-8,13-25,46H2,(H,48,56)(H,49,61)(H,50,62)(H,57,58)(H,59,60)(H,63,64)(H,65,66)(H2,51,52,67)/t29-,31+,32+,33+,34+,35+,38-/m1/s1.

What are the key properties of (2S)-10-[[(2S,5R)-5-[[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]methyl]-3-oxo-1,6-diphenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid?

(2S)-10-[[(2S,5R)-5-[[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]methyl]-3-oxo-1,6-diphenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid has a molecular weight of 988.08 g/mol, XLogP of -0.07, 36 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-10-[[(2S,5R)-5-[[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]methyl]-3-oxo-1,6-diphenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid is sourced from PubChem (CID 158035324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).