(3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide

C17H21FN4O5 — CID 7050080

IUPAC(3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide
SMILESC[C@@H](NC(=O)C1=C[C@@H](NC(=O)Nc2cccc(F)c2)[C@@H](O)[C@H](O)C1)C(N)=O
InChIInChI=1S/C17H21FN4O5/c1-8(15(19)25)20-16(26)9-5-12(14(24)13(23)6-9)22-17(27)21-11-4-2-3-10(18)7-11/h2-5,7-8,12-14,23-24H,6H2,1H3,(H2,19,25)(H,20,26)(H2,21,22,27)/t8-,12-,13-,14-/m1/s1
InChIKeyYFGACXYBOVKKHI-HKSFMPNISA-N
MW380.38 g/mol
LogP-0.64
Rot. Bonds5

About (3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide

(3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide (PubChem CID 7050080) has the molecular formula C17H21FN4O5 and a molecular weight of 380.38 g/mol. Its IUPAC name is (3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide
PubChem CID7050080
Molecular FormulaC17H21FN4O5
Molecular Weight380.38 g/mol
Exact Mass380.15
IUPAC Name(3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide
SMILESC[C@@H](NC(=O)C1=C[C@@H](NC(=O)Nc2cccc(F)c2)[C@@H](O)[C@H](O)C1)C(N)=O
InChIInChI=1S/C17H21FN4O5/c1-8(15(19)25)20-16(26)9-5-12(14(24)13(23)6-9)22-17(27)21-11-4-2-3-10(18)7-11/h2-5,7-8,12-14,23-24H,6H2,1H3,(H2,19,25)(H,20,26)(H2,21,22,27)/t8-,12-,13-,14-/m1/s1
InChIKeyYFGACXYBOVKKHI-HKSFMPNISA-N
XLogP-0.64
TPSA153.78 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.38
LogP ≤ 5-0.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide?
The IUPAC name of (3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide (CID 7050080) is (3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide.
What is the SMILES notation for (3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide?
The canonical SMILES for (3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide is C[C@@H](NC(=O)C1=C[C@@H](NC(=O)Nc2cccc(F)c2)[C@@H](O)[C@H](O)C1)C(N)=O.
What is the InChIKey of (3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide?
The InChIKey is YFGACXYBOVKKHI-HKSFMPNISA-N. The full InChI is InChI=1S/C17H21FN4O5/c1-8(15(19)25)20-16(26)9-5-12(14(24)13(23)6-9)22-17(27)21-11-4-2-3-10(18)7-11/h2-5,7-8,12-14,23-24H,6H2,1H3,(H2,19,25)(H,20,26)(H2,21,22,27)/t8-,12-,13-,14-/m1/s1.
What are the key properties of (3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide?
(3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide has a molecular weight of 380.38 g/mol, XLogP of -0.64, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide is sourced from PubChem (CID 7050080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).