benzyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate

C30H27FN4O7 — CID 11827950

IUPACbenzyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)NC(C(=O)OCc1ccccc1)n1cc(F)c(=O)[nH]c1=O)OCc1ccccc1
InChIInChI=1S/C30H27FN4O7/c31-23-17-35(29(39)34-26(23)36)25(28(38)41-18-21-12-6-2-7-13-21)33-27(37)24(16-20-10-4-1-5-11-20)32-30(40)42-19-22-14-8-3-9-15-22/h1-15,17,24-25H,16,18-19H2,(H,32,40)(H,33,37)(H,34,36,39)/t24-,25?/m0/s1
InChIKeyHGCUTTXQCKQKHV-SKCDSABHSA-N
MW574.57 g/mol
LogP2.57
Rot. Bonds11

About benzyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate

benzyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate (PubChem CID 11827950) has the molecular formula C30H27FN4O7 and a molecular weight of 574.57 g/mol. Its IUPAC name is benzyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
PubChem CID11827950
Molecular FormulaC30H27FN4O7
Molecular Weight574.57 g/mol
Exact Mass574.19
IUPAC Namebenzyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)NC(C(=O)OCc1ccccc1)n1cc(F)c(=O)[nH]c1=O)OCc1ccccc1
InChIInChI=1S/C30H27FN4O7/c31-23-17-35(29(39)34-26(23)36)25(28(38)41-18-21-12-6-2-7-13-21)33-27(37)24(16-20-10-4-1-5-11-20)32-30(40)42-19-22-14-8-3-9-15-22/h1-15,17,24-25H,16,18-19H2,(H,32,40)(H,33,37)(H,34,36,39)/t24-,25?/m0/s1
InChIKeyHGCUTTXQCKQKHV-SKCDSABHSA-N
XLogP2.57
TPSA148.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.57
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze benzyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate with MolForge

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Related Compounds

Ethyl ((2-(((benzyloxy)carbonyl)amino)-3-phenylpropanoyl)amino)acetate
CID 381816
Ethyl ((benzyloxy)carbonyl)-L-phenylalanylglycinate
CID 12628842
(S)-2-[(E)-3-((S)-1-Benzyloxycarbonyl-2-phenylethylcarbamoyl)-acryloylamino]-3-phenylpropionic Acid Benzyl Ester
CID 45139383
4-[2-(3-Benzyloxycarbonylamino-2-oxo-2H-pyridin-1-yl)-3-phenyl-propionylamino]-6-carbamoyl-hex-2-enoic acid ethyl ester
CID 6476825
4-[2-(3-Benzyloxycarbonylamino-2-oxo-2H-pyridin-1-yl)-3-(4-fluoro-phenyl)-propionylamino]-6-carbamoyl-hex-2-enoic acid ethyl ester
CID 6477655
4-[2-(3-Benzyloxycarbonylamino-2-oxo-2H-pyridin-1-yl)-3-(3,4-difluoro-phenyl)-propionylamino]-6-carbamoyl-hex-2-enoic acid ethyl ester
CID 6477656
4-[2-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamino)-3-phenyl-propionylamino]-5-(2-oxo-imidazolidin-1-yl)-pent-2-enoic acid, ethyl ester
CID 6478228
methyl (E,4S)-6-phenyl-4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hex-2-enoate
CID 59907274
2-[[(2S)-2-[[(2S)-2-(benzyloxycarbonylamino)-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]acetic acid
CID 13372169
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(benzyloxycarbonylamino)-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-7-oxo-hept-2-enoate
CID 6478274
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(benzyloxycarbonylamino)-4-phenyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-7-oxo-hept-2-enoate
CID 6478277
{(R)-2,4,8-Trioxo-6-phenyl-7-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,4,7,8-tetrahydro-2H-pyrido[3,4-d]pyrimidin-3-yl}-acetic acid benzyl ester
CID 10077495

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate?
The IUPAC name of benzyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate (CID 11827950) is benzyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate.
What is the SMILES notation for benzyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate?
The canonical SMILES for benzyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate is O=C(N[C@@H](Cc1ccccc1)C(=O)NC(C(=O)OCc1ccccc1)n1cc(F)c(=O)[nH]c1=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate?
The InChIKey is HGCUTTXQCKQKHV-SKCDSABHSA-N. The full InChI is InChI=1S/C30H27FN4O7/c31-23-17-35(29(39)34-26(23)36)25(28(38)41-18-21-12-6-2-7-13-21)33-27(37)24(16-20-10-4-1-5-11-20)32-30(40)42-19-22-14-8-3-9-15-22/h1-15,17,24-25H,16,18-19H2,(H,32,40)(H,33,37)(H,34,36,39)/t24-,25?/m0/s1.
What are the key properties of benzyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate?
benzyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate has a molecular weight of 574.57 g/mol, XLogP of 2.57, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate is sourced from PubChem (CID 11827950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).