3-[[[(3R,5R)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid

C25H36N4O8 — CID 175081886

IUPAC3-[[[(3R,5R)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
SMILESCOC(=O)[C@H]1C[C@@H](NCC2CN(C(=O)O)CCN2C(=O)OC(C)(C)C)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H36N4O8/c1-25(2,3)37-24(34)28-11-10-27(22(31)32)15-19(28)13-26-18-12-20(21(30)35-4)29(14-18)23(33)36-16-17-8-6-5-7-9-17/h5-9,18-20,26H,10-16H2,1-4H3,(H,31,32)/t18-,19?,20-/m1/s1
InChIKeyMYQPEIRODKKOAE-YSSMNDQQSA-N
MW520.58 g/mol
LogP2.13
Rot. Bonds6

About 3-[[[(3R,5R)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid

3-[[[(3R,5R)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid (PubChem CID 175081886) has the molecular formula C25H36N4O8 and a molecular weight of 520.58 g/mol. Its IUPAC name is 3-[[[(3R,5R)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[[(3R,5R)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
PubChem CID175081886
Molecular FormulaC25H36N4O8
Molecular Weight520.58 g/mol
Exact Mass520.25
IUPAC Name3-[[[(3R,5R)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
SMILESCOC(=O)[C@H]1C[C@@H](NCC2CN(C(=O)O)CCN2C(=O)OC(C)(C)C)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H36N4O8/c1-25(2,3)37-24(34)28-11-10-27(22(31)32)15-19(28)13-26-18-12-20(21(30)35-4)29(14-18)23(33)36-16-17-8-6-5-7-9-17/h5-9,18-20,26H,10-16H2,1-4H3,(H,31,32)/t18-,19?,20-/m1/s1
InChIKeyMYQPEIRODKKOAE-YSSMNDQQSA-N
XLogP2.13
TPSA137.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl (2S)-2-[[[(3S,5S)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]piperazine-1,4-dicarboxylate
CID 154695968
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid
CID 77424988
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1,2-dicarboxylate
CID 58303419
1-O-benzyl 4-O-tert-butyl 2-[methoxy(methyl)carbamoyl]piperazine-1,4-dicarboxylate
CID 18342923
ditert-butyl (2S)-2-[[[(3S,5R)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]-(4-nitrophenoxy)carbonylamino]methyl]piperazine-1,4-dicarboxylate
CID 154695975
1-O-tert-butyl 2-O-prop-2-enyl (2S,4R)-4-(phenylmethoxyamino)pyrrolidine-1,2-dicarboxylate
CID 58530036
1-O-benzyl 2-O,4-O-ditert-butyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate
CID 172621004
1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzamidopyrrolidine-1,2-dicarboxylate;ethane
CID 143708542
4-O-benzyl 1-O-tert-butyl 2-(difluoromethoxymethyl)piperazine-1,4-dicarboxylate
CID 166644193
1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
CID 18391513
4-O-benzyl 1-O-tert-butyl 2-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazine-1,4-dicarboxylate
CID 155767233

Frequently Asked Questions

What is the IUPAC name of 3-[[[(3R,5R)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid?
The IUPAC name of 3-[[[(3R,5R)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid (CID 175081886) is 3-[[[(3R,5R)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 3-[[[(3R,5R)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid?
The canonical SMILES for 3-[[[(3R,5R)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid is COC(=O)[C@H]1C[C@@H](NCC2CN(C(=O)O)CCN2C(=O)OC(C)(C)C)CN1C(=O)OCc1ccccc1.
What is the InChIKey of 3-[[[(3R,5R)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid?
The InChIKey is MYQPEIRODKKOAE-YSSMNDQQSA-N. The full InChI is InChI=1S/C25H36N4O8/c1-25(2,3)37-24(34)28-11-10-27(22(31)32)15-19(28)13-26-18-12-20(21(30)35-4)29(14-18)23(33)36-16-17-8-6-5-7-9-17/h5-9,18-20,26H,10-16H2,1-4H3,(H,31,32)/t18-,19?,20-/m1/s1.
What are the key properties of 3-[[[(3R,5R)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid?
3-[[[(3R,5R)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid has a molecular weight of 520.58 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(3R,5R)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175081886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).