benzyl (2S)-2-[[(1S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridin-2-ylbutyl]carbamoyl]pyrrolidine-1-carboxylate

C27H36N4O5 — CID 95909184

IUPACbenzyl (2S)-2-[[(1S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridin-2-ylbutyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)c1ccccn1
InChIInChI=1S/C27H36N4O5/c1-27(2,3)36-25(33)29-17-9-14-22(21-13-7-8-16-28-21)30-24(32)23-15-10-18-31(23)26(34)35-19-20-11-5-4-6-12-20/h4-8,11-13,16,22-23H,9-10,14-15,17-19H2,1-3H3,(H,29,33)(H,30,32)/t22-,23-/m0/s1
InChIKeyIXYYCYGMYFOPNT-GOTSBHOMSA-N
MW496.61 g/mol
LogP4.34
Rot. Bonds9

About benzyl (2S)-2-[[(1S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridin-2-ylbutyl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[[(1S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridin-2-ylbutyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 95909184) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is benzyl (2S)-2-[[(1S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridin-2-ylbutyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(1S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridin-2-ylbutyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID95909184
Molecular FormulaC27H36N4O5
Molecular Weight496.61 g/mol
Exact Mass496.27
IUPAC Namebenzyl (2S)-2-[[(1S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridin-2-ylbutyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)c1ccccn1
InChIInChI=1S/C27H36N4O5/c1-27(2,3)36-25(33)29-17-9-14-22(21-13-7-8-16-28-21)30-24(32)23-15-10-18-31(23)26(34)35-19-20-11-5-4-6-12-20/h4-8,11-13,16,22-23H,9-10,14-15,17-19H2,1-3H3,(H,29,33)(H,30,32)/t22-,23-/m0/s1
InChIKeyIXYYCYGMYFOPNT-GOTSBHOMSA-N
XLogP4.34
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 151371977
tert-butyl (2S)-2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 154944907
benzyl (2S)-2-[[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 68855832
benzyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 13118734
tert-butyl (2S)-2-[[1-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 154944854
(2R)-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 159915089
(2S)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 131743973
tert-butyl (2S)-1-[5-(phenylmethoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]pyrrolidine-2-carboxylate
CID 22852827
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CID 156858477
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CID 146163582
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CID 66870212
(2S)-2-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175871850

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(1S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridin-2-ylbutyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[(1S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridin-2-ylbutyl]carbamoyl]pyrrolidine-1-carboxylate (CID 95909184) is benzyl (2S)-2-[[(1S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridin-2-ylbutyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[(1S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridin-2-ylbutyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[(1S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridin-2-ylbutyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)c1ccccn1.
What is the InChIKey of benzyl (2S)-2-[[(1S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridin-2-ylbutyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is IXYYCYGMYFOPNT-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H36N4O5/c1-27(2,3)36-25(33)29-17-9-14-22(21-13-7-8-16-28-21)30-24(32)23-15-10-18-31(23)26(34)35-19-20-11-5-4-6-12-20/h4-8,11-13,16,22-23H,9-10,14-15,17-19H2,1-3H3,(H,29,33)(H,30,32)/t22-,23-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(1S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridin-2-ylbutyl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[[(1S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridin-2-ylbutyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 496.61 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(1S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridin-2-ylbutyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 95909184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).