benzyl 2-[[2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetyl]amino]acetate

C39H39N5O7 — CID 18385497

IUPACbenzyl 2-[[2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetyl]amino]acetate
SMILESO=C(CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(Cc1cnc[nH]1)NC(=O)OCc1ccccc1)NCC(=O)OCc1ccccc1
InChIInChI=1S/C39H39N5O7/c45-36(41-22-37(46)50-26-31-12-6-2-7-13-31)24-44(23-29-16-18-34(19-17-29)49-25-30-10-4-1-5-11-30)38(47)35(20-33-21-40-28-42-33)43-39(48)51-27-32-14-8-3-9-15-32/h1-19,21,28,35H,20,22-27H2,(H,40,42)(H,41,45)(H,43,48)
InChIKeyKXSRKJQZURBPBB-UHFFFAOYSA-N
MW689.77 g/mol
LogP4.71
Rot. Bonds17

About benzyl 2-[[2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetyl]amino]acetate

benzyl 2-[[2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetyl]amino]acetate (PubChem CID 18385497) has the molecular formula C39H39N5O7 and a molecular weight of 689.77 g/mol. Its IUPAC name is benzyl 2-[[2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetyl]amino]acetate
PubChem CID18385497
Molecular FormulaC39H39N5O7
Molecular Weight689.77 g/mol
Exact Mass689.28
IUPAC Namebenzyl 2-[[2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetyl]amino]acetate
SMILESO=C(CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(Cc1cnc[nH]1)NC(=O)OCc1ccccc1)NCC(=O)OCc1ccccc1
InChIInChI=1S/C39H39N5O7/c45-36(41-22-37(46)50-26-31-12-6-2-7-13-31)24-44(23-29-16-18-34(19-17-29)49-25-30-10-4-1-5-11-30)38(47)35(20-33-21-40-28-42-33)43-39(48)51-27-32-14-8-3-9-15-32/h1-19,21,28,35H,20,22-27H2,(H,40,42)(H,41,45)(H,43,48)
InChIKeyKXSRKJQZURBPBB-UHFFFAOYSA-N
XLogP4.71
TPSA151.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.77
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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)-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
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-(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 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
2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-methylphenyl)methyl]amino]acetic acid
CID 20693281
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
3-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]amino]propanoic acid
CID 22619724
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
benzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 7015073
(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 736161

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetyl]amino]acetate?
The IUPAC name of benzyl 2-[[2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetyl]amino]acetate (CID 18385497) is benzyl 2-[[2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetyl]amino]acetate?
The canonical SMILES for benzyl 2-[[2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetyl]amino]acetate is O=C(CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(Cc1cnc[nH]1)NC(=O)OCc1ccccc1)NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetyl]amino]acetate?
The InChIKey is KXSRKJQZURBPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N5O7/c45-36(41-22-37(46)50-26-31-12-6-2-7-13-31)24-44(23-29-16-18-34(19-17-29)49-25-30-10-4-1-5-11-30)38(47)35(20-33-21-40-28-42-33)43-39(48)51-27-32-14-8-3-9-15-32/h1-19,21,28,35H,20,22-27H2,(H,40,42)(H,41,45)(H,43,48).
What are the key properties of benzyl 2-[[2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetyl]amino]acetate?
benzyl 2-[[2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetyl]amino]acetate has a molecular weight of 689.77 g/mol, XLogP of 4.71, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 18385497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).