benzyl (2S)-2-[[(2S)-1-[(2S)-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate

C27H31N5O6 — CID 18601000

IUPACbenzyl (2S)-2-[[(2S)-1-[(2S)-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate
SMILESCc1cccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H]2CCC(=O)N2C(=O)OCc2ccccc2)n1
InChIInChI=1S/C27H31N5O6/c1-17-8-6-12-22(28-17)30-24(34)20-11-7-15-31(20)26(36)18(2)29-25(35)21-13-14-23(33)32(21)27(37)38-16-19-9-4-3-5-10-19/h3-6,8-10,12,18,20-21H,7,11,13-16H2,1-2H3,(H,29,35)(H,28,30,34)/t18-,20-,21-/m0/s1
InChIKeyDADWSBNOASIPDU-JBACZVJFSA-N
MW521.57 g/mol
LogP2.15
Rot. Bonds7

About benzyl (2S)-2-[[(2S)-1-[(2S)-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate

benzyl (2S)-2-[[(2S)-1-[(2S)-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate (PubChem CID 18601000) has the molecular formula C27H31N5O6 and a molecular weight of 521.57 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-1-[(2S)-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-1-[(2S)-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate
PubChem CID18601000
Molecular FormulaC27H31N5O6
Molecular Weight521.57 g/mol
Exact Mass521.23
IUPAC Namebenzyl (2S)-2-[[(2S)-1-[(2S)-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate
SMILESCc1cccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H]2CCC(=O)N2C(=O)OCc2ccccc2)n1
InChIInChI=1S/C27H31N5O6/c1-17-8-6-12-22(28-17)30-24(34)20-11-7-15-31(20)26(36)18(2)29-25(35)21-13-14-23(33)32(21)27(37)38-16-19-9-4-3-5-10-19/h3-6,8-10,12,18,20-21H,7,11,13-16H2,1-2H3,(H,29,35)(H,28,30,34)/t18-,20-,21-/m0/s1
InChIKeyDADWSBNOASIPDU-JBACZVJFSA-N
XLogP2.15
TPSA138.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl (2S)-2-[[(2S)-1-[(2S)-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate with MolForge

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Related Compounds

benzyl (5R)-2-oxo-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate
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benzyl 2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-5-oxopyrrolidine-1-carboxylate
CID 3704549
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508
benzyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4092929
(2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 6992428
benzyl (5R)-2-oxo-5-(phenylcarbamoyl)pyrrolidine-1-carboxylate
CID 684653
benzyl (2S)-2-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 174258727
(2S)-1-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18611257
benzyl 2-[2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate
CID 4528753
(2S)-3-phenyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 53249330
(2S)-3-methylsulfanyl-2-[[(2R)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-1-[(2S)-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[(2S)-1-[(2S)-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate (CID 18601000) is benzyl (2S)-2-[[(2S)-1-[(2S)-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-1-[(2S)-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-1-[(2S)-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate is Cc1cccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H]2CCC(=O)N2C(=O)OCc2ccccc2)n1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-1-[(2S)-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate?
The InChIKey is DADWSBNOASIPDU-JBACZVJFSA-N. The full InChI is InChI=1S/C27H31N5O6/c1-17-8-6-12-22(28-17)30-24(34)20-11-7-15-31(20)26(36)18(2)29-25(35)21-13-14-23(33)32(21)27(37)38-16-19-9-4-3-5-10-19/h3-6,8-10,12,18,20-21H,7,11,13-16H2,1-2H3,(H,29,35)(H,28,30,34)/t18-,20-,21-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-1-[(2S)-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate?
benzyl (2S)-2-[[(2S)-1-[(2S)-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate has a molecular weight of 521.57 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-1-[(2S)-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 18601000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).