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

C30H47N5O8 — CID 68855832

IUPACbenzyl (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
SMILESCC(C)(C)OC(=O)NCCC[C@@H](C(N)=O)N(CCNC(=O)OC(C)(C)C)C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C30H47N5O8/c1-29(2,3)42-26(38)32-16-10-14-22(24(31)36)34(19-17-33-27(39)43-30(4,5)6)25(37)23-15-11-18-35(23)28(40)41-20-21-12-8-7-9-13-21/h7-9,12-13,22-23H,10-11,14-20H2,1-6H3,(H2,31,36)(H,32,38)(H,33,39)/t22-,23-/m0/s1
InChIKeyCHFSWJACRFFGPL-GOTSBHOMSA-N
MW605.73 g/mol
LogP3.30
Rot. Bonds12

About 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

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 (PubChem CID 68855832) has the molecular formula C30H47N5O8 and a molecular weight of 605.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID68855832
Molecular FormulaC30H47N5O8
Molecular Weight605.73 g/mol
Exact Mass605.34
IUPAC Namebenzyl (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
SMILESCC(C)(C)OC(=O)NCCC[C@@H](C(N)=O)N(CCNC(=O)OC(C)(C)C)C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C30H47N5O8/c1-29(2,3)42-26(38)32-16-10-14-22(24(31)36)34(19-17-33-27(39)43-30(4,5)6)25(37)23-15-11-18-35(23)28(40)41-20-21-12-8-7-9-13-21/h7-9,12-13,22-23H,10-11,14-20H2,1-6H3,(H2,31,36)(H,32,38)(H,33,39)/t22-,23-/m0/s1
InChIKeyCHFSWJACRFFGPL-GOTSBHOMSA-N
XLogP3.30
TPSA169.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.73
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

benzyl (2S)-2-[[(1S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridin-2-ylbutyl]carbamoyl]pyrrolidine-1-carboxylate
CID 95909184
(2R)-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 159915089
tert-butyl N-[(2S)-1-amino-5-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1-oxopentan-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
CID 69219294
tert-butyl (2S)-1-[5-(phenylmethoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]pyrrolidine-2-carboxylate
CID 22852827
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 2-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1-carboxylate
CID 91450223
benzyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 13118734
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
tert-butyl (2S)-2-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 110677872
1-O-benzyl 2-O-cyclopentyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-1,2-dicarboxylate
CID 70866197
benzyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(4-oxo-4-phenylmethoxybutyl)carbamoyl]piperidine-1-carboxylate
CID 131721200

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NCCC[C@@H](C(N)=O)N(CCNC(=O)OC(C)(C)C)C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is CHFSWJACRFFGPL-GOTSBHOMSA-N. The full InChI is InChI=1S/C30H47N5O8/c1-29(2,3)42-26(38)32-16-10-14-22(24(31)36)34(19-17-33-27(39)43-30(4,5)6)25(37)23-15-11-18-35(23)28(40)41-20-21-12-8-7-9-13-21/h7-9,12-13,22-23H,10-11,14-20H2,1-6H3,(H2,31,36)(H,32,38)(H,33,39)/t22-,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 605.73 g/mol, XLogP of 3.30, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68855832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).