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

C40H43N5O6 — CID 10101158

IUPACbenzyl N-[(2R)-3-(1H-imidazol-5-yl)-1-[methyl-[(2S)-1-oxo-1-(2-phenylmethoxyethylamino)-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCN(C(=O)[C@@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCOCc1ccccc1
InChIInChI=1S/C40H43N5O6/c1-45(39(47)36(24-34-25-41-29-43-34)44-40(48)51-28-33-15-9-4-10-16-33)37(38(46)42-21-22-49-26-31-11-5-2-6-12-31)23-30-17-19-35(20-18-30)50-27-32-13-7-3-8-14-32/h2-20,25,29,36-37H,21-24,26-28H2,1H3,(H,41,43)(H,42,46)(H,44,48)/t36-,37+/m1/s1
InChIKeyDMDNVTGBTWNCCO-AARKOHAPSA-N
MW689.81 g/mol
LogP5.23
Rot. Bonds18

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

benzyl N-[(2R)-3-(1H-imidazol-5-yl)-1-[methyl-[(2S)-1-oxo-1-(2-phenylmethoxyethylamino)-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 10101158) has the molecular formula C40H43N5O6 and a molecular weight of 689.81 g/mol. Its IUPAC name is benzyl N-[(2R)-3-(1H-imidazol-5-yl)-1-[methyl-[(2S)-1-oxo-1-(2-phenylmethoxyethylamino)-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-3-(1H-imidazol-5-yl)-1-[methyl-[(2S)-1-oxo-1-(2-phenylmethoxyethylamino)-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID10101158
Molecular FormulaC40H43N5O6
Molecular Weight689.81 g/mol
Exact Mass689.32
IUPAC Namebenzyl N-[(2R)-3-(1H-imidazol-5-yl)-1-[methyl-[(2S)-1-oxo-1-(2-phenylmethoxyethylamino)-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCN(C(=O)[C@@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCOCc1ccccc1
InChIInChI=1S/C40H43N5O6/c1-45(39(47)36(24-34-25-41-29-43-34)44-40(48)51-28-33-15-9-4-10-16-33)37(38(46)42-21-22-49-26-31-11-5-2-6-12-31)23-30-17-19-35(20-18-30)50-27-32-13-7-3-8-14-32/h2-20,25,29,36-37H,21-24,26-28H2,1H3,(H,41,43)(H,42,46)(H,44,48)/t36-,37+/m1/s1
InChIKeyDMDNVTGBTWNCCO-AARKOHAPSA-N
XLogP5.23
TPSA134.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.81
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-3-(1H-imidazol-5-yl)-1-[methyl-[(2S)-1-oxo-1-(2-phenylmethoxyethylamino)-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-3-(1H-imidazol-5-yl)-1-[methyl-[(2S)-1-oxo-1-(2-phenylmethoxyethylamino)-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 10101158) is benzyl N-[(2R)-3-(1H-imidazol-5-yl)-1-[methyl-[(2S)-1-oxo-1-(2-phenylmethoxyethylamino)-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-3-(1H-imidazol-5-yl)-1-[methyl-[(2S)-1-oxo-1-(2-phenylmethoxyethylamino)-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-3-(1H-imidazol-5-yl)-1-[methyl-[(2S)-1-oxo-1-(2-phenylmethoxyethylamino)-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CN(C(=O)[C@@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCOCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-3-(1H-imidazol-5-yl)-1-[methyl-[(2S)-1-oxo-1-(2-phenylmethoxyethylamino)-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is DMDNVTGBTWNCCO-AARKOHAPSA-N. The full InChI is InChI=1S/C40H43N5O6/c1-45(39(47)36(24-34-25-41-29-43-34)44-40(48)51-28-33-15-9-4-10-16-33)37(38(46)42-21-22-49-26-31-11-5-2-6-12-31)23-30-17-19-35(20-18-30)50-27-32-13-7-3-8-14-32/h2-20,25,29,36-37H,21-24,26-28H2,1H3,(H,41,43)(H,42,46)(H,44,48)/t36-,37+/m1/s1.
What are the key properties of benzyl N-[(2R)-3-(1H-imidazol-5-yl)-1-[methyl-[(2S)-1-oxo-1-(2-phenylmethoxyethylamino)-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2R)-3-(1H-imidazol-5-yl)-1-[methyl-[(2S)-1-oxo-1-(2-phenylmethoxyethylamino)-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 689.81 g/mol, XLogP of 5.23, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-3-(1H-imidazol-5-yl)-1-[methyl-[(2S)-1-oxo-1-(2-phenylmethoxyethylamino)-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10101158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).