benzyl N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[1-oxo-1-(2-pyridin-2-ylethylamino)hexan-2-yl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate

C41H46N6O5 — CID 174423425

IUPACbenzyl N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[1-oxo-1-(2-pyridin-2-ylethylamino)hexan-2-yl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate
SMILESCCCCC(C(=O)NCCc1ccccn1)N(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(Cc1cnc[nH]1)NC(=O)OCc1ccccc1
InChIInChI=1S/C41H46N6O5/c1-2-3-17-38(39(48)44-24-22-34-16-10-11-23-43-34)47(27-31-18-20-36(21-19-31)51-28-32-12-6-4-7-13-32)40(49)37(25-35-26-42-30-45-35)46-41(50)52-29-33-14-8-5-9-15-33/h4-16,18-21,23,26,30,37-38H,2-3,17,22,24-25,27-29H2,1H3,(H,42,45)(H,44,48)(H,46,50)
InChIKeyVPGNHGDCUPEHBH-UHFFFAOYSA-N
MW702.86 g/mol
LogP6.17
Rot. Bonds19

About benzyl N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[1-oxo-1-(2-pyridin-2-ylethylamino)hexan-2-yl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate

benzyl N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[1-oxo-1-(2-pyridin-2-ylethylamino)hexan-2-yl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate (PubChem CID 174423425) has the molecular formula C41H46N6O5 and a molecular weight of 702.86 g/mol. Its IUPAC name is benzyl N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[1-oxo-1-(2-pyridin-2-ylethylamino)hexan-2-yl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[1-oxo-1-(2-pyridin-2-ylethylamino)hexan-2-yl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate
PubChem CID174423425
Molecular FormulaC41H46N6O5
Molecular Weight702.86 g/mol
Exact Mass702.35
IUPAC Namebenzyl N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[1-oxo-1-(2-pyridin-2-ylethylamino)hexan-2-yl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate
SMILESCCCCC(C(=O)NCCc1ccccn1)N(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(Cc1cnc[nH]1)NC(=O)OCc1ccccc1
InChIInChI=1S/C41H46N6O5/c1-2-3-17-38(39(48)44-24-22-34-16-10-11-23-43-34)47(27-31-18-20-36(21-19-31)51-28-32-12-6-4-7-13-32)40(49)37(25-35-26-42-30-45-35)46-41(50)52-29-33-14-8-5-9-15-33/h4-16,18-21,23,26,30,37-38H,2-3,17,22,24-25,27-29H2,1H3,(H,42,45)(H,44,48)(H,46,50)
InChIKeyVPGNHGDCUPEHBH-UHFFFAOYSA-N
XLogP6.17
TPSA138.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.86
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze benzyl N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[1-oxo-1-(2-pyridin-2-ylethylamino)hexan-2-yl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate with MolForge

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Related Compounds

2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetic acid
CID 18368898
benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[methyl-[(2R)-1-[(2-methyl-2-phenylpropyl)amino]-1-oxo-3-[4-(pyridin-2-ylmethoxy)phenyl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 57037303
benzyl 2-[[2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetyl]amino]acetate
CID 18385497
benzyl N-[1-[[2-(N-ethyl-2-fluoroanilino)-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 70153818
benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylpropylamino)ethyl]-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]amino]propan-2-yl]carbamate
CID 54237168
benzyl N-[(2S)-1-[[2-[(2-cyano-2-phenylethyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 11802593
2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-methylphenyl)methyl]amino]acetic acid
CID 20693281
benzyl N-[(2S)-1-[[2-[[2-(2-chlorophenyl)-2-phenylethyl]amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 54503149
benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylmethoxyethylamino)ethyl]-[(4-phenylphenyl)methyl]amino]propan-2-yl]carbamate
CID 70153695
benzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 7015073
(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 736161
benzyl N-[1-[[2-(2,2-diphenylethylamino)-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-[(4-phenylmethoxyphenyl)methyl]carbamate
CID 67614823

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[1-oxo-1-(2-pyridin-2-ylethylamino)hexan-2-yl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[1-oxo-1-(2-pyridin-2-ylethylamino)hexan-2-yl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate (CID 174423425) is benzyl N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[1-oxo-1-(2-pyridin-2-ylethylamino)hexan-2-yl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[1-oxo-1-(2-pyridin-2-ylethylamino)hexan-2-yl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[1-oxo-1-(2-pyridin-2-ylethylamino)hexan-2-yl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate is CCCCC(C(=O)NCCc1ccccn1)N(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(Cc1cnc[nH]1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[1-oxo-1-(2-pyridin-2-ylethylamino)hexan-2-yl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate?
The InChIKey is VPGNHGDCUPEHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N6O5/c1-2-3-17-38(39(48)44-24-22-34-16-10-11-23-43-34)47(27-31-18-20-36(21-19-31)51-28-32-12-6-4-7-13-32)40(49)37(25-35-26-42-30-45-35)46-41(50)52-29-33-14-8-5-9-15-33/h4-16,18-21,23,26,30,37-38H,2-3,17,22,24-25,27-29H2,1H3,(H,42,45)(H,44,48)(H,46,50).
What are the key properties of benzyl N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[1-oxo-1-(2-pyridin-2-ylethylamino)hexan-2-yl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate?
benzyl N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[1-oxo-1-(2-pyridin-2-ylethylamino)hexan-2-yl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate has a molecular weight of 702.86 g/mol, XLogP of 6.17, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[1-oxo-1-(2-pyridin-2-ylethylamino)hexan-2-yl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 174423425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).