methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate

C17H28N4O3 — CID 59616749

IUPACmethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C(C)C)[nH]1)C(C)C
InChIInChI=1S/C17H28N4O3/c1-10(2)12-9-18-15(19-12)13-7-6-8-21(13)16(22)14(11(3)4)20-17(23)24-5/h9-11,13-14H,6-8H2,1-5H3,(H,18,19)(H,20,23)/t13-,14-/m0/s1
InChIKeyBCIPPJBIPZSQJN-KBPBESRZSA-N
MW336.44 g/mol
LogP2.58
Rot. Bonds5

About methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 59616749) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate
PubChem CID59616749
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C(C)C)[nH]1)C(C)C
InChIInChI=1S/C17H28N4O3/c1-10(2)12-9-18-15(19-12)13-7-6-8-21(13)16(22)14(11(3)4)20-17(23)24-5/h9-11,13-14H,6-8H2,1-5H3,(H,18,19)(H,20,23)/t13-,14-/m0/s1
InChIKeyBCIPPJBIPZSQJN-KBPBESRZSA-N
XLogP2.58
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[5-oxo-(2S)-tetrahydro-1H-2-pyrrolylcarboxamido]-3-(2-propyl-1H-4-imidazolyl)-(2S)-propanoyl]-(2S)-tetrahydro-1H-2-pyrrolecarboxamide
CID 11632789
methyl N-[(2R)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 118716053
CID 122184250
CID 122184250
Prolyl histamine hydrochloride
CID 71587588
1-[3-(2-isopropyl-1H-4-imidazolyl)-2-[5-oxo-(2S)-tetrahydro-1H-2-pyrrolylcarboxamido]-(2S)-propanoyl]-(2S)-tetrahydro-1H-2-pyrrolecarboxamide
CID 11545893
1-[3-[2-(tert-butyl)-1H-4-imidazolyl]-2-[5-oxo-(2S)-tetrahydro-1H-2-pyrrolylcarboxamido]-(2S)-propanoyl]-(2S)-tetrahydro-1H-2-pyrrolecarboxamide
CID 11625898
(2S)-1-[(2S)-2-(2S)-6-oxohexahydro-2-pyridinylcarboxamido]-3-(2-isopropyl-1H-imidazolyl)propanoyl]-azalone-2-carboxamide
CID 44422085
Prolinamidoethyl imidazol
CID 15296546
H-Sar-Arg-Val-Gly-Val-His-Pro-Gly-NH2
CID 155558059
H-Sar-Arg-Val-Ile-Ile-His-Pro-Ile-NH2
CID 155561376
N(alpha)-acetyl-L-histidyl-D-prolinamide
CID 447134
(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]acetyl]-N-[(1S,2S)-1-[[(1S)-2-amino-1-methyl-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]pyrrolidine-2-carboxamide
CID 497054

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate (CID 59616749) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C(C)C)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate?
The InChIKey is BCIPPJBIPZSQJN-KBPBESRZSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-10(2)12-9-18-15(19-12)13-7-6-8-21(13)16(22)14(11(3)4)20-17(23)24-5/h9-11,13-14H,6-8H2,1-5H3,(H,18,19)(H,20,23)/t13-,14-/m0/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 336.44 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(5-propan-2-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 59616749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).