benzyl N-[(2S)-1-[[2-[(2-ethyl-2-phenylbutyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate

C42H47N5O5 — CID 10771001

IUPACbenzyl N-[(2S)-1-[[2-[(2-ethyl-2-phenylbutyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
SMILESCCC(CC)(CNC(=O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C42H47N5O5/c1-3-42(4-2,35-18-12-7-13-19-35)30-44-39(48)27-47(26-32-20-22-37(23-21-32)51-28-33-14-8-5-9-15-33)40(49)38(24-36-25-43-31-45-36)46-41(50)52-29-34-16-10-6-11-17-34/h5-23,25,31,38H,3-4,24,26-30H2,1-2H3,(H,43,45)(H,44,48)(H,46,50)/t38-/m0/s1
InChIKeyKESDVVHGRDVTAS-LHEWISCISA-N
MW701.87 g/mol
LogP6.73
Rot. Bonds18

About benzyl N-[(2S)-1-[[2-[(2-ethyl-2-phenylbutyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[2-[(2-ethyl-2-phenylbutyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 10771001) has the molecular formula C42H47N5O5 and a molecular weight of 701.87 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[2-[(2-ethyl-2-phenylbutyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[2-[(2-ethyl-2-phenylbutyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
PubChem CID10771001
Molecular FormulaC42H47N5O5
Molecular Weight701.87 g/mol
Exact Mass701.36
IUPAC Namebenzyl N-[(2S)-1-[[2-[(2-ethyl-2-phenylbutyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
SMILESCCC(CC)(CNC(=O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C42H47N5O5/c1-3-42(4-2,35-18-12-7-13-19-35)30-44-39(48)27-47(26-32-20-22-37(23-21-32)51-28-33-14-8-5-9-15-33)40(49)38(24-36-25-43-31-45-36)46-41(50)52-29-34-16-10-6-11-17-34/h5-23,25,31,38H,3-4,24,26-30H2,1-2H3,(H,43,45)(H,44,48)(H,46,50)/t38-/m0/s1
InChIKeyKESDVVHGRDVTAS-LHEWISCISA-N
XLogP6.73
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.87
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[2-[(2-ethyl-2-phenylbutyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[2-[(2-ethyl-2-phenylbutyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (CID 10771001) is benzyl N-[(2S)-1-[[2-[(2-ethyl-2-phenylbutyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[2-[(2-ethyl-2-phenylbutyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[2-[(2-ethyl-2-phenylbutyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is CCC(CC)(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)-1-[[2-[(2-ethyl-2-phenylbutyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is KESDVVHGRDVTAS-LHEWISCISA-N. The full InChI is InChI=1S/C42H47N5O5/c1-3-42(4-2,35-18-12-7-13-19-35)30-44-39(48)27-47(26-32-20-22-37(23-21-32)51-28-33-14-8-5-9-15-33)40(49)38(24-36-25-43-31-45-36)46-41(50)52-29-34-16-10-6-11-17-34/h5-23,25,31,38H,3-4,24,26-30H2,1-2H3,(H,43,45)(H,44,48)(H,46,50)/t38-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[2-[(2-ethyl-2-phenylbutyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[2-[(2-ethyl-2-phenylbutyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 701.87 g/mol, XLogP of 6.73, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[2-[(2-ethyl-2-phenylbutyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10771001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).