[(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-2-cyclopentylacetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamic acid

C46H56FN7O8 — CID 68769654

IUPAC[(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-2-cyclopentylacetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamic acid
SMILESNC(=O)[C@@]1(c2ccc(CN(Cc3ccc([C@]4(C(N)=O)CCCN4C(=O)[C@@H](NC(=O)O)C4CCCC4)cc3)c3ccc(F)cc3)cc2)CCCN1C(=O)[C@@H](NC(=O)O)C1CCCC1
InChIInChI=1S/C46H56FN7O8/c47-35-19-21-36(22-20-35)52(27-29-11-15-33(16-12-29)45(41(48)57)23-5-25-53(45)39(55)37(50-43(59)60)31-7-1-2-8-31)28-30-13-17-34(18-14-30)46(42(49)58)24-6-26-54(46)40(56)38(51-44(61)62)32-9-3-4-10-32/h11-22,31-32,37-38,50-51H,1-10,23-28H2,(H2,48,57)(H2,49,58)(H,59,60)(H,61,62)/t37-,38-,45-,46-/m0/s1
InChIKeyFQEUOLOVGBJMPD-AUUNSLFXSA-N
MW853.99 g/mol
LogP5.29
Rot. Bonds15

About [(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-2-cyclopentylacetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamic acid

[(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-2-cyclopentylacetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamic acid (PubChem CID 68769654) has the molecular formula C46H56FN7O8 and a molecular weight of 853.99 g/mol. Its IUPAC name is [(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-2-cyclopentylacetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-2-cyclopentylacetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamic acid
PubChem CID68769654
Molecular FormulaC46H56FN7O8
Molecular Weight853.99 g/mol
Exact Mass853.42
IUPAC Name[(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-2-cyclopentylacetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamic acid
SMILESNC(=O)[C@@]1(c2ccc(CN(Cc3ccc([C@]4(C(N)=O)CCCN4C(=O)[C@@H](NC(=O)O)C4CCCC4)cc3)c3ccc(F)cc3)cc2)CCCN1C(=O)[C@@H](NC(=O)O)C1CCCC1
InChIInChI=1S/C46H56FN7O8/c47-35-19-21-36(22-20-35)52(27-29-11-15-33(16-12-29)45(41(48)57)23-5-25-53(45)39(55)37(50-43(59)60)31-7-1-2-8-31)28-30-13-17-34(18-14-30)46(42(49)58)24-6-26-54(46)40(56)38(51-44(61)62)32-9-3-4-10-32/h11-22,31-32,37-38,50-51H,1-10,23-28H2,(H2,48,57)(H2,49,58)(H,59,60)(H,61,62)/t37-,38-,45-,46-/m0/s1
InChIKeyFQEUOLOVGBJMPD-AUUNSLFXSA-N
XLogP5.29
TPSA228.70 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.99
LogP ≤ 55.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze [(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-2-cyclopentylacetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-2-cyclopentylacetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamic acid?
The IUPAC name of [(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-2-cyclopentylacetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamic acid (CID 68769654) is [(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-2-cyclopentylacetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamic acid.
What is the SMILES notation for [(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-2-cyclopentylacetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamic acid?
The canonical SMILES for [(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-2-cyclopentylacetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamic acid is NC(=O)[C@@]1(c2ccc(CN(Cc3ccc([C@]4(C(N)=O)CCCN4C(=O)[C@@H](NC(=O)O)C4CCCC4)cc3)c3ccc(F)cc3)cc2)CCCN1C(=O)[C@@H](NC(=O)O)C1CCCC1.
What is the InChIKey of [(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-2-cyclopentylacetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamic acid?
The InChIKey is FQEUOLOVGBJMPD-AUUNSLFXSA-N. The full InChI is InChI=1S/C46H56FN7O8/c47-35-19-21-36(22-20-35)52(27-29-11-15-33(16-12-29)45(41(48)57)23-5-25-53(45)39(55)37(50-43(59)60)31-7-1-2-8-31)28-30-13-17-34(18-14-30)46(42(49)58)24-6-26-54(46)40(56)38(51-44(61)62)32-9-3-4-10-32/h11-22,31-32,37-38,50-51H,1-10,23-28H2,(H2,48,57)(H2,49,58)(H,59,60)(H,61,62)/t37-,38-,45-,46-/m0/s1.
What are the key properties of [(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-2-cyclopentylacetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamic acid?
[(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-2-cyclopentylacetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamic acid has a molecular weight of 853.99 g/mol, XLogP of 5.29, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-2-cyclopentylacetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamic acid is sourced from PubChem (CID 68769654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).