2-[[2-[(4-methoxyphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C28H37N5O7 — CID 59754646

IUPAC2-[[2-[(4-methoxyphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCOc1ccc(/N=N/C(=O)NC(Cc2ccccc2)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C28H37N5O7/c1-28(2,3)40-27(38)29-17-9-8-12-22(25(35)36)30-24(34)23(18-19-10-6-5-7-11-19)31-26(37)33-32-20-13-15-21(39-4)16-14-20/h5-7,10-11,13-16,22-23H,8-9,12,17-18H2,1-4H3,(H,29,38)(H,30,34)(H,31,37)(H,35,36)/b33-32+
InChIKeyINWWBXBFJYIXJR-ULIFNZDWSA-N
MW555.63 g/mol
LogP4.36
Rot. Bonds13

About 2-[[2-[(4-methoxyphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

2-[[2-[(4-methoxyphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 59754646) has the molecular formula C28H37N5O7 and a molecular weight of 555.63 g/mol. Its IUPAC name is 2-[[2-[(4-methoxyphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name2-[[2-[(4-methoxyphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID59754646
Molecular FormulaC28H37N5O7
Molecular Weight555.63 g/mol
Exact Mass555.27
IUPAC Name2-[[2-[(4-methoxyphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCOc1ccc(/N=N/C(=O)NC(Cc2ccccc2)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C28H37N5O7/c1-28(2,3)40-27(38)29-17-9-8-12-22(25(35)36)30-24(34)23(18-19-10-6-5-7-11-19)31-26(37)33-32-20-13-15-21(39-4)16-14-20/h5-7,10-11,13-16,22-23H,8-9,12,17-18H2,1-4H3,(H,29,38)(H,30,34)(H,31,37)(H,35,36)/b33-32+
InChIKeyINWWBXBFJYIXJR-ULIFNZDWSA-N
XLogP4.36
TPSA167.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.63
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-[[2-[(4-methoxyphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid with MolForge

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Related Compounds

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-methoxyphenyl)-2-(phenyliminocarbamoylamino)propanoyl]amino]pentanoic acid
CID 69203193
6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]hexanoic acid
CID 77431672
(2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoic acid
CID 134312999
(2R)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175845355
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoate
CID 100984340
6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]hexanoic acid
CID 174936293
(2R)-2-[(2,2-diphenylacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 57003628
(2S)-2-amino-3-phenylpropanamide;benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate;(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid;hydrochloride
CID 159407261
methyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate
CID 69398795
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
2-[[4-methyl-2-[[2-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]carbamoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 170164668

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-methoxyphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of 2-[[2-[(4-methoxyphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 59754646) is 2-[[2-[(4-methoxyphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for 2-[[2-[(4-methoxyphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for 2-[[2-[(4-methoxyphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is COc1ccc(/N=N/C(=O)NC(Cc2ccccc2)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)O)cc1.
What is the InChIKey of 2-[[2-[(4-methoxyphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is INWWBXBFJYIXJR-ULIFNZDWSA-N. The full InChI is InChI=1S/C28H37N5O7/c1-28(2,3)40-27(38)29-17-9-8-12-22(25(35)36)30-24(34)23(18-19-10-6-5-7-11-19)31-26(37)33-32-20-13-15-21(39-4)16-14-20/h5-7,10-11,13-16,22-23H,8-9,12,17-18H2,1-4H3,(H,29,38)(H,30,34)(H,31,37)(H,35,36)/b33-32+.
What are the key properties of 2-[[2-[(4-methoxyphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
2-[[2-[(4-methoxyphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 555.63 g/mol, XLogP of 4.36, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-methoxyphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 59754646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).