(2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]pyrrolidine-2-carboxylic acid

C24H29N5O8 — CID 54380947

IUPAC(2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@@H](C(=O)O)N(C(=O)Cn2ccc(NC(=O)OCc3ccccc3)nc2=O)C1
InChIInChI=1S/C24H29N5O8/c1-24(2,3)37-23(35)25-16-11-17(20(31)32)29(12-16)19(30)13-28-10-9-18(26-21(28)33)27-22(34)36-14-15-7-5-4-6-8-15/h4-10,16-17H,11-14H2,1-3H3,(H,25,35)(H,31,32)(H,26,27,33,34)/t16-,17+/m1/s1
InChIKeyUZVVYHACOYKIKD-SJORKVTESA-N
MW515.52 g/mol
LogP1.57
Rot. Bonds7

About (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 54380947) has the molecular formula C24H29N5O8 and a molecular weight of 515.52 g/mol. Its IUPAC name is (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID54380947
Molecular FormulaC24H29N5O8
Molecular Weight515.52 g/mol
Exact Mass515.20
IUPAC Name(2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@@H](C(=O)O)N(C(=O)Cn2ccc(NC(=O)OCc3ccccc3)nc2=O)C1
InChIInChI=1S/C24H29N5O8/c1-24(2,3)37-23(35)25-16-11-17(20(31)32)29(12-16)19(30)13-28-10-9-18(26-21(28)33)27-22(34)36-14-15-7-5-4-6-8-15/h4-10,16-17H,11-14H2,1-3H3,(H,25,35)(H,31,32)(H,26,27,33,34)/t16-,17+/m1/s1
InChIKeyUZVVYHACOYKIKD-SJORKVTESA-N
XLogP1.57
TPSA169.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]pyrrolidine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2R,4S)-4-azido-2-[[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 11397230
benzyl N-(1-tert-butyl-2-oxopyrimidin-4-yl)carbamate
CID 118527129
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1,3-oxazole-4-carboxylate
CID 154791356
(2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1,2-dicarboxylic acid
CID 139415640
benzyl N-[1-[2-[2-aminoethyl(2-oxopropyl)amino]-2-oxoethyl]-2-oxopyrimidin-4-yl]carbamate
CID 71201669
benzyl N-[5-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-1H-pyrazol-3-yl]carbamate
CID 176998560
benzyl (2S,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 118115737
benzyl N-[(4S,5R)-1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-4-yl]carbamate
CID 67505125
1-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid
CID 176610870
benzyl N-[(1R,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentyl]carbamate
CID 20729715
[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] 3-(phenylmethoxycarbonylamino)azetidine-1-carboxylate
CID 170765411
benzyl 3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 76773278

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]pyrrolidine-2-carboxylic acid (CID 54380947) is (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N[C@@H]1C[C@@H](C(=O)O)N(C(=O)Cn2ccc(NC(=O)OCc3ccccc3)nc2=O)C1.
What is the InChIKey of (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UZVVYHACOYKIKD-SJORKVTESA-N. The full InChI is InChI=1S/C24H29N5O8/c1-24(2,3)37-23(35)25-16-11-17(20(31)32)29(12-16)19(30)13-28-10-9-18(26-21(28)33)27-22(34)36-14-15-7-5-4-6-8-15/h4-10,16-17H,11-14H2,1-3H3,(H,25,35)(H,31,32)(H,26,27,33,34)/t16-,17+/m1/s1.
What are the key properties of (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 515.52 g/mol, XLogP of 1.57, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54380947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).