3-[[2-(benzylcarbamoylamino)-2-sulfanylacetyl]amino]-N-[(3-fluoro-2-methoxyphenyl)methyl]-2-oxopentanamide

C23H27FN4O5S — CID 156831758

IUPAC3-[[2-(benzylcarbamoylamino)-2-sulfanylacetyl]amino]-N-[(3-fluoro-2-methoxyphenyl)methyl]-2-oxopentanamide
SMILESCCC(NC(=O)C(S)NC(=O)NCc1ccccc1)C(=O)C(=O)NCc1cccc(F)c1OC
InChIInChI=1S/C23H27FN4O5S/c1-3-17(18(29)20(30)25-13-15-10-7-11-16(24)19(15)33-2)27-21(31)22(34)28-23(32)26-12-14-8-5-4-6-9-14/h4-11,17,22,34H,3,12-13H2,1-2H3,(H,25,30)(H,27,31)(H2,26,28,32)
InChIKeyIOCGQQILQOCJBU-UHFFFAOYSA-N
MW490.56 g/mol
LogP1.67
Rot. Bonds11

About 3-[[2-(benzylcarbamoylamino)-2-sulfanylacetyl]amino]-N-[(3-fluoro-2-methoxyphenyl)methyl]-2-oxopentanamide

3-[[2-(benzylcarbamoylamino)-2-sulfanylacetyl]amino]-N-[(3-fluoro-2-methoxyphenyl)methyl]-2-oxopentanamide (PubChem CID 156831758) has the molecular formula C23H27FN4O5S and a molecular weight of 490.56 g/mol. Its IUPAC name is 3-[[2-(benzylcarbamoylamino)-2-sulfanylacetyl]amino]-N-[(3-fluoro-2-methoxyphenyl)methyl]-2-oxopentanamide.

Molecular Properties

Compound Name3-[[2-(benzylcarbamoylamino)-2-sulfanylacetyl]amino]-N-[(3-fluoro-2-methoxyphenyl)methyl]-2-oxopentanamide
PubChem CID156831758
Molecular FormulaC23H27FN4O5S
Molecular Weight490.56 g/mol
Exact Mass490.17
IUPAC Name3-[[2-(benzylcarbamoylamino)-2-sulfanylacetyl]amino]-N-[(3-fluoro-2-methoxyphenyl)methyl]-2-oxopentanamide
SMILESCCC(NC(=O)C(S)NC(=O)NCc1ccccc1)C(=O)C(=O)NCc1cccc(F)c1OC
InChIInChI=1S/C23H27FN4O5S/c1-3-17(18(29)20(30)25-13-15-10-7-11-16(24)19(15)33-2)27-21(31)22(34)28-23(32)26-12-14-8-5-4-6-9-14/h4-11,17,22,34H,3,12-13H2,1-2H3,(H,25,30)(H,27,31)(H2,26,28,32)
InChIKeyIOCGQQILQOCJBU-UHFFFAOYSA-N
XLogP1.67
TPSA125.63 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 51.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 156831702
CID 156831702
(2S)-2-(benzylcarbamoylamino)-N-[(3S)-1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 156831751
(2S)-2-(benzylcarbamoylamino)-N-[1-[(2-bromophenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 166709313
(2S)-2-(benzylcarbamoylamino)-N-[1,2-dioxo-1-[(4-phenylphenyl)methylamino]pentan-3-yl]-4-methylpentanamide
CID 167427951
2-(benzylcarbamoylamino)-4-methyl-N-[1-[(2-nitrophenyl)methylamino]-1,2-dioxopentan-3-yl]pentanamide
CID 166709312
(2S)-2-(benzylcarbamoylamino)-N-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 166709297
methyl 2-[(2-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoate
CID 3831321
1-[(2,3-dimethoxyphenyl)methyl]-3-[1-(2-fluorophenyl)ethyl]urea
CID 47065818
(2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoic acid
CID 947568
2-(benzylcarbamoylamino)-4-methyl-N-(2-oxopentan-3-yl)pentanamide
CID 166719691
benzyl N-[(2S)-1-[[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10578062
1-benzyl-3-butan-2-ylurea
CID 10512480

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(benzylcarbamoylamino)-2-sulfanylacetyl]amino]-N-[(3-fluoro-2-methoxyphenyl)methyl]-2-oxopentanamide?
The IUPAC name of 3-[[2-(benzylcarbamoylamino)-2-sulfanylacetyl]amino]-N-[(3-fluoro-2-methoxyphenyl)methyl]-2-oxopentanamide (CID 156831758) is 3-[[2-(benzylcarbamoylamino)-2-sulfanylacetyl]amino]-N-[(3-fluoro-2-methoxyphenyl)methyl]-2-oxopentanamide.
What is the SMILES notation for 3-[[2-(benzylcarbamoylamino)-2-sulfanylacetyl]amino]-N-[(3-fluoro-2-methoxyphenyl)methyl]-2-oxopentanamide?
The canonical SMILES for 3-[[2-(benzylcarbamoylamino)-2-sulfanylacetyl]amino]-N-[(3-fluoro-2-methoxyphenyl)methyl]-2-oxopentanamide is CCC(NC(=O)C(S)NC(=O)NCc1ccccc1)C(=O)C(=O)NCc1cccc(F)c1OC.
What is the InChIKey of 3-[[2-(benzylcarbamoylamino)-2-sulfanylacetyl]amino]-N-[(3-fluoro-2-methoxyphenyl)methyl]-2-oxopentanamide?
The InChIKey is IOCGQQILQOCJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O5S/c1-3-17(18(29)20(30)25-13-15-10-7-11-16(24)19(15)33-2)27-21(31)22(34)28-23(32)26-12-14-8-5-4-6-9-14/h4-11,17,22,34H,3,12-13H2,1-2H3,(H,25,30)(H,27,31)(H2,26,28,32).
What are the key properties of 3-[[2-(benzylcarbamoylamino)-2-sulfanylacetyl]amino]-N-[(3-fluoro-2-methoxyphenyl)methyl]-2-oxopentanamide?
3-[[2-(benzylcarbamoylamino)-2-sulfanylacetyl]amino]-N-[(3-fluoro-2-methoxyphenyl)methyl]-2-oxopentanamide has a molecular weight of 490.56 g/mol, XLogP of 1.67, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(benzylcarbamoylamino)-2-sulfanylacetyl]amino]-N-[(3-fluoro-2-methoxyphenyl)methyl]-2-oxopentanamide is sourced from PubChem (CID 156831758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).