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

C39H47N9O10S — CID 171621763

IUPAC(3R)-3-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid
SMILESCCCNC(=O)Nc1cccc(S(=O)(=O)Nc2cccc([C@@H](CC(=O)O)NC(=O)Nc3ccc(NC(=O)NCCNC(=O)CCCCCN4C(=O)C=CC4=O)cc3)c2)c1
InChIInChI=1S/C39H47N9O10S/c1-2-19-41-37(54)45-29-9-7-11-31(24-29)59(57,58)47-30-10-6-8-26(23-30)32(25-36(52)53)46-39(56)44-28-15-13-27(14-16-28)43-38(55)42-21-20-40-33(49)12-4-3-5-22-48-34(50)17-18-35(48)51/h6-11,13-18,23-24,32,47H,2-5,12,19-22,25H2,1H3,(H,40,49)(H,52,53)(H2,41,45,54)(H2,42,43,55)(H2,44,46,56)/t32-/m1/s1
InChIKeyWYUTYMZEKOEGQO-JGCGQSQUSA-N
MW833.92 g/mol
LogP4.08
Rot. Bonds21

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

(3R)-3-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid (PubChem CID 171621763) has the molecular formula C39H47N9O10S and a molecular weight of 833.92 g/mol. Its IUPAC name is (3R)-3-[[4-[2-[6-(2,5-dioxopyrrol-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-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid
PubChem CID171621763
Molecular FormulaC39H47N9O10S
Molecular Weight833.92 g/mol
Exact Mass833.32
IUPAC Name(3R)-3-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid
SMILESCCCNC(=O)Nc1cccc(S(=O)(=O)Nc2cccc([C@@H](CC(=O)O)NC(=O)Nc3ccc(NC(=O)NCCNC(=O)CCCCCN4C(=O)C=CC4=O)cc3)c2)c1
InChIInChI=1S/C39H47N9O10S/c1-2-19-41-37(54)45-29-9-7-11-31(24-29)59(57,58)47-30-10-6-8-26(23-30)32(25-36(52)53)46-39(56)44-28-15-13-27(14-16-28)43-38(55)42-21-20-40-33(49)12-4-3-5-22-48-34(50)17-18-35(48)51/h6-11,13-18,23-24,32,47H,2-5,12,19-22,25H2,1H3,(H,40,49)(H,52,53)(H2,41,45,54)(H2,42,43,55)(H2,44,46,56)/t32-/m1/s1
InChIKeyWYUTYMZEKOEGQO-JGCGQSQUSA-N
XLogP4.08
TPSA273.34 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.92
LogP ≤ 54.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R)-3-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid with MolForge

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Related Compounds

(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
(3S)-3-(2-methylpropoxycarbonylamino)-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid
CID 70189339
(3R)-3-[(3,4-dichlorobenzoyl)amino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid
CID 70188213
1-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-propylurea
CID 4803273
3-[(4-aminophenyl)carbamoylamino]-3-[3-(sulfonylamino)phenyl]propanoic acid;1-phenyl-3-propylurea
CID 87755117
2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamic acid
CID 121412813
3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoic acid
CID 175899905
3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(propoxycarbonylamino)propanoic acid
CID 70190025
1-[3-(1-aminoethyl)phenyl]-3-propylurea
CID 43210542
3-[[5-[3-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092933
4-(2,5-dioxopyrrol-1-yl)-N-hexylbutanamide
CID 90175962
7-[4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[[2-carboxy-1-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]ethyl]carbamoylamino]phenyl]carbamothioylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 59015664

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-[2-[6-(2,5-dioxopyrrol-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-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid (CID 171621763) is (3R)-3-[[4-[2-[6-(2,5-dioxopyrrol-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-dioxopyrrol-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-dioxopyrrol-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)C=CC4=O)cc3)c2)c1.
What is the InChIKey of (3R)-3-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid?
The InChIKey is WYUTYMZEKOEGQO-JGCGQSQUSA-N. The full InChI is InChI=1S/C39H47N9O10S/c1-2-19-41-37(54)45-29-9-7-11-31(24-29)59(57,58)47-30-10-6-8-26(23-30)32(25-36(52)53)46-39(56)44-28-15-13-27(14-16-28)43-38(55)42-21-20-40-33(49)12-4-3-5-22-48-34(50)17-18-35(48)51/h6-11,13-18,23-24,32,47H,2-5,12,19-22,25H2,1H3,(H,40,49)(H,52,53)(H2,41,45,54)(H2,42,43,55)(H2,44,46,56)/t32-/m1/s1.
What are the key properties of (3R)-3-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid?
(3R)-3-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid has a molecular weight of 833.92 g/mol, XLogP of 4.08, 21 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid is sourced from PubChem (CID 171621763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).