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

C40H44N6O5 — CID 57037303

IUPACbenzyl 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
SMILESCN(C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)[C@H](Cc1ccc(OCc2ccccn2)cc1)C(=O)NCC(C)(C)c1ccccc1
InChIInChI=1S/C40H44N6O5/c1-40(2,31-14-8-5-9-15-31)27-43-37(47)36(22-29-17-19-34(20-18-29)50-26-32-16-10-11-21-42-32)46(3)38(48)35(23-33-24-41-28-44-33)45-39(49)51-25-30-12-6-4-7-13-30/h4-21,24,28,35-36H,22-23,25-27H2,1-3H3,(H,41,44)(H,43,47)(H,45,49)/t35-,36+/m0/s1
InChIKeyCTIPPVMNKUCCTB-MPQUPPDSSA-N
MW688.83 g/mol
LogP5.38
Rot. Bonds16

About 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

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 (PubChem CID 57037303) has the molecular formula C40H44N6O5 and a molecular weight of 688.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID57037303
Molecular FormulaC40H44N6O5
Molecular Weight688.83 g/mol
Exact Mass688.34
IUPAC Namebenzyl 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
SMILESCN(C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)[C@H](Cc1ccc(OCc2ccccn2)cc1)C(=O)NCC(C)(C)c1ccccc1
InChIInChI=1S/C40H44N6O5/c1-40(2,31-14-8-5-9-15-31)27-43-37(47)36(22-29-17-19-34(20-18-29)50-26-32-16-10-11-21-42-32)46(3)38(48)35(23-33-24-41-28-44-33)45-39(49)51-25-30-12-6-4-7-13-30/h4-21,24,28,35-36H,22-23,25-27H2,1-3H3,(H,41,44)(H,43,47)(H,45,49)/t35-,36+/m0/s1
InChIKeyCTIPPVMNKUCCTB-MPQUPPDSSA-N
XLogP5.38
TPSA138.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.83
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]-3-phenylpropanoyl]amino]propanoate
CID 44629666
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
3-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]amino]propanoic acid
CID 22619724
(2R)-2-[[(2S)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-N-(2-methylpropyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]propanamide
CID 57110236
2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetic acid
CID 18368898
benzyl 2-[[2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetyl]amino]acetate
CID 18385497
2-[[(R)-hydroxy(phenylmethoxy)methyl]amino]-3-(1H-imidazol-5-yl)-N-[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]-N-[(4-phenylmethoxyphenyl)methyl]propanamide
CID 24880592
(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 736161
benzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 7015073
methyl 3-(1H-imidazol-5-yl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoate
CID 14560189
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenylmethoxyphenyl)methoxycarbonylamino]propanoyl]-methylamino]propyl]amino]-3-phenylpropanoic acid
CID 46878866
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)[C@H](Cc1ccc(OCc2ccccn2)cc1)C(=O)NCC(C)(C)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is CTIPPVMNKUCCTB-MPQUPPDSSA-N. The full InChI is InChI=1S/C40H44N6O5/c1-40(2,31-14-8-5-9-15-31)27-43-37(47)36(22-29-17-19-34(20-18-29)50-26-32-16-10-11-21-42-32)46(3)38(48)35(23-33-24-41-28-44-33)45-39(49)51-25-30-12-6-4-7-13-30/h4-21,24,28,35-36H,22-23,25-27H2,1-3H3,(H,41,44)(H,43,47)(H,45,49)/t35-,36+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 688.83 g/mol, XLogP of 5.38, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57037303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).