tert-butyl N-[3-[benzyl-[[(1S,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]amino]-3-oxopropyl]carbamate

C25H33FN4O7 — CID 110153998

IUPACtert-butyl N-[3-[benzyl-[[(1S,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]amino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N(Cc1ccccc1)C[C@@H]1C[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H33FN4O7/c1-25(2,3)37-24(36)27-10-9-19(31)29(12-15-7-5-4-6-8-15)13-16-11-18(21(33)20(16)32)30-14-17(26)22(34)28-23(30)35/h4-8,14,16,18,20-21,32-33H,9-13H2,1-3H3,(H,27,36)(H,28,34,35)/t16-,18+,20+,21+/m0/s1
InChIKeyQKBGQSRGIFRYES-RCVZYCBYSA-N
MW520.56 g/mol
LogP0.90
Rot. Bonds8

About tert-butyl N-[3-[benzyl-[[(1S,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]amino]-3-oxopropyl]carbamate

tert-butyl N-[3-[benzyl-[[(1S,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]amino]-3-oxopropyl]carbamate (PubChem CID 110153998) has the molecular formula C25H33FN4O7 and a molecular weight of 520.56 g/mol. Its IUPAC name is tert-butyl N-[3-[benzyl-[[(1S,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[benzyl-[[(1S,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]amino]-3-oxopropyl]carbamate
PubChem CID110153998
Molecular FormulaC25H33FN4O7
Molecular Weight520.56 g/mol
Exact Mass520.23
IUPAC Nametert-butyl N-[3-[benzyl-[[(1S,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]amino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N(Cc1ccccc1)C[C@@H]1C[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H33FN4O7/c1-25(2,3)37-24(36)27-10-9-19(31)29(12-15-7-5-4-6-8-15)13-16-11-18(21(33)20(16)32)30-14-17(26)22(34)28-23(30)35/h4-8,14,16,18,20-21,32-33H,9-13H2,1-3H3,(H,27,36)(H,28,34,35)/t16-,18+,20+,21+/m0/s1
InChIKeyQKBGQSRGIFRYES-RCVZYCBYSA-N
XLogP0.90
TPSA153.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[3-[benzyl-[[(1S,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]amino]-3-oxopropyl]carbamate with MolForge

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Related Compounds

5-[benzyl-[[(1S,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 110154068
1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxycyclobutyl]-5-fluoropyrimidine-2,4-dione
CID 14796830
tert-butyl N-[3-[3-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamoyl]phenoxy]propyl]carbamate
CID 110154110
5-[benzyl-[[(1S,2R,3R,4S)-3-(2,4-dioxopyrimidin-1-yl)-2,4-dihydroxycyclopentyl]methyl]amino]-5-oxopentanoic acid
CID 110154582
benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 143832483
[2-[benzyl(ethyl)amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734310
tert-butyl N-[3-[methyl-[(4-phenylphenyl)methyl]amino]-3-oxopropyl]carbamate
CID 46588215
tert-butyl N-[2-[[benzyl(methyl)carbamoyl]amino]ethyl]carbamate
CID 60613829
tert-butyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-4-oxobutyl]carbamate
CID 52782573
tert-butyl N-[2-[[benzyl(propan-2-yl)carbamoyl]amino]ethyl]carbamate
CID 108864351
tert-butyl N-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]carbamate
CID 9046993
benzyl-[(3R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-3-yl]carbamic acid
CID 135311122

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[benzyl-[[(1S,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]amino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[benzyl-[[(1S,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]amino]-3-oxopropyl]carbamate (CID 110153998) is tert-butyl N-[3-[benzyl-[[(1S,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[benzyl-[[(1S,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[benzyl-[[(1S,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]amino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)N(Cc1ccccc1)C[C@@H]1C[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O.
What is the InChIKey of tert-butyl N-[3-[benzyl-[[(1S,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]amino]-3-oxopropyl]carbamate?
The InChIKey is QKBGQSRGIFRYES-RCVZYCBYSA-N. The full InChI is InChI=1S/C25H33FN4O7/c1-25(2,3)37-24(36)27-10-9-19(31)29(12-15-7-5-4-6-8-15)13-16-11-18(21(33)20(16)32)30-14-17(26)22(34)28-23(30)35/h4-8,14,16,18,20-21,32-33H,9-13H2,1-3H3,(H,27,36)(H,28,34,35)/t16-,18+,20+,21+/m0/s1.
What are the key properties of tert-butyl N-[3-[benzyl-[[(1S,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]amino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[benzyl-[[(1S,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]amino]-3-oxopropyl]carbamate has a molecular weight of 520.56 g/mol, XLogP of 0.90, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[benzyl-[[(1S,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 110153998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).