benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylpentylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate

C41H45N5O5 — CID 10699791

IUPACbenzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylpentylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate
SMILESCCCC(CNC(=O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C41H45N5O5/c1-2-12-35(34-17-10-5-11-18-34)24-43-39(47)27-46(26-31-19-21-37(22-20-31)50-28-32-13-6-3-7-14-32)40(48)38(23-36-25-42-30-44-36)45-41(49)51-29-33-15-8-4-9-16-33/h3-11,13-22,25,30,35,38H,2,12,23-24,26-29H2,1H3,(H,42,44)(H,43,47)(H,45,49)/t35?,38-/m0/s1
InChIKeyHOBCNABKXVPKMF-SHXCFHCCSA-N
MW687.84 g/mol
LogP6.56
Rot. Bonds18

About benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylpentylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate

benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylpentylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate (PubChem CID 10699791) has the molecular formula C41H45N5O5 and a molecular weight of 687.84 g/mol. Its IUPAC name is benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylpentylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylpentylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate
PubChem CID10699791
Molecular FormulaC41H45N5O5
Molecular Weight687.84 g/mol
Exact Mass687.34
IUPAC Namebenzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylpentylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate
SMILESCCCC(CNC(=O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C41H45N5O5/c1-2-12-35(34-17-10-5-11-18-34)24-43-39(47)27-46(26-31-19-21-37(22-20-31)50-28-32-13-6-3-7-14-32)40(48)38(23-36-25-42-30-44-36)45-41(49)51-29-33-15-8-4-9-16-33/h3-11,13-22,25,30,35,38H,2,12,23-24,26-29H2,1H3,(H,42,44)(H,43,47)(H,45,49)/t35?,38-/m0/s1
InChIKeyHOBCNABKXVPKMF-SHXCFHCCSA-N
XLogP6.56
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.84
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylpentylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylpentylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate (CID 10699791) is benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylpentylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylpentylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylpentylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate is CCCC(CNC(=O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylpentylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate?
The InChIKey is HOBCNABKXVPKMF-SHXCFHCCSA-N. The full InChI is InChI=1S/C41H45N5O5/c1-2-12-35(34-17-10-5-11-18-34)24-43-39(47)27-46(26-31-19-21-37(22-20-31)50-28-32-13-6-3-7-14-32)40(48)38(23-36-25-42-30-44-36)45-41(49)51-29-33-15-8-4-9-16-33/h3-11,13-22,25,30,35,38H,2,12,23-24,26-29H2,1H3,(H,42,44)(H,43,47)(H,45,49)/t35?,38-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylpentylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate?
benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylpentylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate has a molecular weight of 687.84 g/mol, XLogP of 6.56, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylpentylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 10699791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).