tert-butyl N-[(2R)-1-[(2-methyl-3H-benzimidazol-5-yl)amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate

C25H29N5O3 — CID 126418139

IUPACtert-butyl N-[(2R)-1-[(2-methyl-3H-benzimidazol-5-yl)amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate
SMILESCc1nc2ccc(NC(=O)[C@@H](Cc3cn(C)c4ccccc34)NC(=O)OC(C)(C)C)cc2[nH]1
InChIInChI=1S/C25H29N5O3/c1-15-26-19-11-10-17(13-20(19)27-15)28-23(31)21(29-24(32)33-25(2,3)4)12-16-14-30(5)22-9-7-6-8-18(16)22/h6-11,13-14,21H,12H2,1-5H3,(H,26,27)(H,28,31)(H,29,32)/t21-/m1/s1
InChIKeyKMNKKNFXPITHIU-OAQYLSRUSA-N
MW447.54 g/mol
LogP4.44
Rot. Bonds5

About tert-butyl N-[(2R)-1-[(2-methyl-3H-benzimidazol-5-yl)amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[(2-methyl-3H-benzimidazol-5-yl)amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 126418139) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(2-methyl-3H-benzimidazol-5-yl)amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[(2-methyl-3H-benzimidazol-5-yl)amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate
PubChem CID126418139
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Nametert-butyl N-[(2R)-1-[(2-methyl-3H-benzimidazol-5-yl)amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate
SMILESCc1nc2ccc(NC(=O)[C@@H](Cc3cn(C)c4ccccc34)NC(=O)OC(C)(C)C)cc2[nH]1
InChIInChI=1S/C25H29N5O3/c1-15-26-19-11-10-17(13-20(19)27-15)28-23(31)21(29-24(32)33-25(2,3)4)12-16-14-30(5)22-9-7-6-8-18(16)22/h6-11,13-14,21H,12H2,1-5H3,(H,26,27)(H,28,31)(H,29,32)/t21-/m1/s1
InChIKeyKMNKKNFXPITHIU-OAQYLSRUSA-N
XLogP4.44
TPSA101.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 126418441
tert-butyl N-[1-[(6-methoxy-3-pyridinyl)amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate
CID 135637963
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CID 135637960
3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 166669213
tert-butyl N-[3-(1-methylindol-3-yl)-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
CID 121240811
tert-butyl N-[1-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate
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benzyl (2R)-3-(1-methylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 131718329
tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methoxyanilino)-1-oxopropan-2-yl]carbamate
CID 7437847
tert-butyl N-[3-(1-methylindol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]carbamate
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tert-butyl N-[3-(1H-indol-3-yl)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 2876512
tert-butyl N-[(1-methylindol-3-yl)methylamino]carbamate
CID 107236890

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[(2-methyl-3H-benzimidazol-5-yl)amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[(2-methyl-3H-benzimidazol-5-yl)amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate (CID 126418139) is tert-butyl N-[(2R)-1-[(2-methyl-3H-benzimidazol-5-yl)amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[(2-methyl-3H-benzimidazol-5-yl)amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[(2-methyl-3H-benzimidazol-5-yl)amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate is Cc1nc2ccc(NC(=O)[C@@H](Cc3cn(C)c4ccccc34)NC(=O)OC(C)(C)C)cc2[nH]1.
What is the InChIKey of tert-butyl N-[(2R)-1-[(2-methyl-3H-benzimidazol-5-yl)amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is KMNKKNFXPITHIU-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-15-26-19-11-10-17(13-20(19)27-15)28-23(31)21(29-24(32)33-25(2,3)4)12-16-14-30(5)22-9-7-6-8-18(16)22/h6-11,13-14,21H,12H2,1-5H3,(H,26,27)(H,28,31)(H,29,32)/t21-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[(2-methyl-3H-benzimidazol-5-yl)amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[(2-methyl-3H-benzimidazol-5-yl)amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 447.54 g/mol, XLogP of 4.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[(2-methyl-3H-benzimidazol-5-yl)amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 126418139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).