benzyl N-[(2S,3S)-1-[3-(benzimidazol-1-yl)propylamino]-3-methyl-1-oxopentan-2-yl]carbamate

C24H30N4O3 — CID 55937819

IUPACbenzyl N-[(2S,3S)-1-[3-(benzimidazol-1-yl)propylamino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCn1cnc2ccccc21
InChIInChI=1S/C24H30N4O3/c1-3-18(2)22(27-24(30)31-16-19-10-5-4-6-11-19)23(29)25-14-9-15-28-17-26-20-12-7-8-13-21(20)28/h4-8,10-13,17-18,22H,3,9,14-16H2,1-2H3,(H,25,29)(H,27,30)/t18-,22-/m0/s1
InChIKeyAIXHRCKZZCGFRA-AVRDEDQJSA-N
MW422.53 g/mol
LogP3.88
Rot. Bonds10

About benzyl N-[(2S,3S)-1-[3-(benzimidazol-1-yl)propylamino]-3-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S,3S)-1-[3-(benzimidazol-1-yl)propylamino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 55937819) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is benzyl N-[(2S,3S)-1-[3-(benzimidazol-1-yl)propylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S)-1-[3-(benzimidazol-1-yl)propylamino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID55937819
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Namebenzyl N-[(2S,3S)-1-[3-(benzimidazol-1-yl)propylamino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCn1cnc2ccccc21
InChIInChI=1S/C24H30N4O3/c1-3-18(2)22(27-24(30)31-16-19-10-5-4-6-11-19)23(29)25-14-9-15-28-17-26-20-12-7-8-13-21(20)28/h4-8,10-13,17-18,22H,3,9,14-16H2,1-2H3,(H,25,29)(H,27,30)/t18-,22-/m0/s1
InChIKeyAIXHRCKZZCGFRA-AVRDEDQJSA-N
XLogP3.88
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345
benzyl N-[(2S,3S)-1-[3-(2-methoxyethoxy)propylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 55937546
benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]pentan-2-yl]carbamate
CID 55940216
benzyl 4-(benzimidazol-1-yl)butanoate
CID 154459478
benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
CID 71491089
benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
CID 71491088
ethyl (2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 15384115
benzyl N-[1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 51159515
benzyl N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 2412972
benzyl N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 7611849
benzyl N-[1-(4-ethoxyanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 5025804
benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]pentan-2-yl]carbamate
CID 49396049

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S)-1-[3-(benzimidazol-1-yl)propylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3S)-1-[3-(benzimidazol-1-yl)propylamino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 55937819) is benzyl N-[(2S,3S)-1-[3-(benzimidazol-1-yl)propylamino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3S)-1-[3-(benzimidazol-1-yl)propylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3S)-1-[3-(benzimidazol-1-yl)propylamino]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCn1cnc2ccccc21.
What is the InChIKey of benzyl N-[(2S,3S)-1-[3-(benzimidazol-1-yl)propylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is AIXHRCKZZCGFRA-AVRDEDQJSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-3-18(2)22(27-24(30)31-16-19-10-5-4-6-11-19)23(29)25-14-9-15-28-17-26-20-12-7-8-13-21(20)28/h4-8,10-13,17-18,22H,3,9,14-16H2,1-2H3,(H,25,29)(H,27,30)/t18-,22-/m0/s1.
What are the key properties of benzyl N-[(2S,3S)-1-[3-(benzimidazol-1-yl)propylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S,3S)-1-[3-(benzimidazol-1-yl)propylamino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 422.53 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3S)-1-[3-(benzimidazol-1-yl)propylamino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 55937819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).