methyl (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C22H33N3O5 — CID 58591987

IUPACmethyl (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C22H33N3O5/c1-22(2,3)30-21(28)23-13-12-17(20(27)29-4)24-19(26)18-11-8-14-25(18)15-16-9-6-5-7-10-16/h5-7,9-10,17-18H,8,11-15H2,1-4H3,(H,23,28)(H,24,26)/t17-,18-/m0/s1
InChIKeyBSYJBFKFBMRGKB-ROUUACIJSA-N
MW419.52 g/mol
LogP2.22
Rot. Bonds8

About methyl (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 58591987) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID58591987
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Namemethyl (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C22H33N3O5/c1-22(2,3)30-21(28)23-13-12-17(20(27)29-4)24-19(26)18-11-8-14-25(18)15-16-9-6-5-7-10-16/h5-7,9-10,17-18H,8,11-15H2,1-4H3,(H,23,28)(H,24,26)/t17-,18-/m0/s1
InChIKeyBSYJBFKFBMRGKB-ROUUACIJSA-N
XLogP2.22
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
tert-butyl 2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4527733
(2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 118773170
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
tert-butyl N-[(2S)-1-benzylpyrrolidin-2-yl]carbamate
CID 10754954
1-benzyl-N-(1-hydroxypropan-2-yl)pyrrolidine-2-carboxamide
CID 110904280
tert-butyl (2S)-2-[[(2S)-1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 131713718
methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoate
CID 134826542
methyl (2R)-2-[[(2S,6S)-1-benzyl-6-methylpiperidine-2-carbonyl]amino]-3-phenylpropanoate
CID 10763209
(E)-2-[(1-benzylpyrrolidine-2-carbonyl)amino]hex-4-enoic acid
CID 120694302
(2R)-1-benzyl-N-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 35528693

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 58591987) is methyl (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@@H]1CCCN1Cc1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is BSYJBFKFBMRGKB-ROUUACIJSA-N. The full InChI is InChI=1S/C22H33N3O5/c1-22(2,3)30-21(28)23-13-12-17(20(27)29-4)24-19(26)18-11-8-14-25(18)15-16-9-6-5-7-10-16/h5-7,9-10,17-18H,8,11-15H2,1-4H3,(H,23,28)(H,24,26)/t17-,18-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 419.52 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 58591987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).