(3R)-3-[[4-[2-[6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoylamino]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid

C39H49N9O10S2 — CID 171621751

About (3R)-3-[[4-[2-[6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoylamino]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid

(3R)-3-[[4-[2-[6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoylamino]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid (PubChem CID 171621751) has the molecular formula C39H49N9O10S2 and a molecular weight of 868.01 g/mol. Its IUPAC name is (3R)-3-[[4-[2-[6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoylamino]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[4-[2-[6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoylamino]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid
• PubChem CID: 171621751
• Molecular Formula: C39H49N9O10S2
• Molecular Weight: 868.01 g/mol
• Exact Mass: 867.30
• IUPAC Name: (3R)-3-[[4-[2-[6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoylamino]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid
• SMILES: CCCNC(=O)Nc1cccc(S(=O)(=O)Nc2cccc([C@@H](CC(=O)O)NC(=O)Nc3ccc(NC(=O)NCCNC(=O)CCCCCN4C(=O)CC(S)C4=O)cc3)c2)c1
• InChI: InChI=1S/C39H49N9O10S2/c1-2-17-41-37(54)45-28-9-7-11-30(22-28)60(57,58)47-29-10-6-8-25(21-29)31(23-35(51)52)46-39(56)44-27-15-13-26(14-16-27)43-38(55)42-19-18-40-33(49)12-4-3-5-20-48-34(50)24-32(59)36(48)53/h6-11,13-16,21-22,31-32,47,59H,2-5,12,17-20,23-24H2,1H3,(H,40,49)(H,51,52)(H2,41,45,54)(H2,42,43,55)(H2,44,46,56)/t31-,32?/m1/s1
• InChIKey: MSWQTSBEGUBXID-XGDNGBMYSA-N
• XLogP: 4.21
• TPSA: 273.34 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.01
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-[2-[6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoylamino]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid?

The IUPAC name of (3R)-3-[[4-[2-[6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoylamino]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid (CID 171621751) is (3R)-3-[[4-[2-[6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoylamino]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid.

What is the SMILES notation for (3R)-3-[[4-[2-[6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoylamino]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid?

The canonical SMILES for (3R)-3-[[4-[2-[6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoylamino]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid is CCCNC(=O)Nc1cccc(S(=O)(=O)Nc2cccc([C@@H](CC(=O)O)NC(=O)Nc3ccc(NC(=O)NCCNC(=O)CCCCCN4C(=O)CC(S)C4=O)cc3)c2)c1.

What is the InChIKey of (3R)-3-[[4-[2-[6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoylamino]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid?

The InChIKey is MSWQTSBEGUBXID-XGDNGBMYSA-N. The full InChI is InChI=1S/C39H49N9O10S2/c1-2-17-41-37(54)45-28-9-7-11-30(22-28)60(57,58)47-29-10-6-8-25(21-29)31(23-35(51)52)46-39(56)44-27-15-13-26(14-16-27)43-38(55)42-19-18-40-33(49)12-4-3-5-20-48-34(50)24-32(59)36(48)53/h6-11,13-16,21-22,31-32,47,59H,2-5,12,17-20,23-24H2,1H3,(H,40,49)(H,51,52)(H2,41,45,54)(H2,42,43,55)(H2,44,46,56)/t31-,32?/m1/s1.

What are the key properties of (3R)-3-[[4-[2-[6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoylamino]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid?

(3R)-3-[[4-[2-[6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoylamino]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid has a molecular weight of 868.01 g/mol, XLogP of 4.21, 21 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[4-[2-[6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoylamino]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid is sourced from PubChem (CID 171621751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).