benzyl (4S)-5-[(5S)-3-cyclohexyl-2-oxo-5-(2H-tetrazol-5-ylmethylcarbamoyl)imidazolidin-1-yl]-4-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoate

C35H51N9O8 — CID 138622125

IUPACbenzyl (4S)-5-[(5S)-3-cyclohexyl-2-oxo-5-(2H-tetrazol-5-ylmethylcarbamoyl)imidazolidin-1-yl]-4-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoate
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)N1C(=O)N(C2CCCCC2)C[C@H]1C(=O)NCc1nn[nH]n1
InChIInChI=1S/C35H51N9O8/c1-6-22(2)29(38-33(49)52-35(3,4)5)31(47)37-25(17-18-28(45)51-21-23-13-9-7-10-14-23)32(48)44-26(30(46)36-19-27-39-41-42-40-27)20-43(34(44)50)24-15-11-8-12-16-24/h7,9-10,13-14,22,24-26,29H,6,8,11-12,15-21H2,1-5H3,(H,36,46)(H,37,47)(H,38,49)(H,39,40,41,42)/t22-,25-,26-,29-/m0/s1
InChIKeyNDVDKCLZVUZSDA-SFOQOMDASA-N
MW725.85 g/mol
LogP2.73
Rot. Bonds15

About benzyl (4S)-5-[(5S)-3-cyclohexyl-2-oxo-5-(2H-tetrazol-5-ylmethylcarbamoyl)imidazolidin-1-yl]-4-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoate

benzyl (4S)-5-[(5S)-3-cyclohexyl-2-oxo-5-(2H-tetrazol-5-ylmethylcarbamoyl)imidazolidin-1-yl]-4-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoate (PubChem CID 138622125) has the molecular formula C35H51N9O8 and a molecular weight of 725.85 g/mol. Its IUPAC name is benzyl (4S)-5-[(5S)-3-cyclohexyl-2-oxo-5-(2H-tetrazol-5-ylmethylcarbamoyl)imidazolidin-1-yl]-4-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl (4S)-5-[(5S)-3-cyclohexyl-2-oxo-5-(2H-tetrazol-5-ylmethylcarbamoyl)imidazolidin-1-yl]-4-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoate
PubChem CID138622125
Molecular FormulaC35H51N9O8
Molecular Weight725.85 g/mol
Exact Mass725.39
IUPAC Namebenzyl (4S)-5-[(5S)-3-cyclohexyl-2-oxo-5-(2H-tetrazol-5-ylmethylcarbamoyl)imidazolidin-1-yl]-4-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoate
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)N1C(=O)N(C2CCCCC2)C[C@H]1C(=O)NCc1nn[nH]n1
InChIInChI=1S/C35H51N9O8/c1-6-22(2)29(38-33(49)52-35(3,4)5)31(47)37-25(17-18-28(45)51-21-23-13-9-7-10-14-23)32(48)44-26(30(46)36-19-27-39-41-42-40-27)20-43(34(44)50)24-15-11-8-12-16-24/h7,9-10,13-14,22,24-26,29H,6,8,11-12,15-21H2,1-5H3,(H,36,46)(H,37,47)(H,38,49)(H,39,40,41,42)/t22-,25-,26-,29-/m0/s1
InChIKeyNDVDKCLZVUZSDA-SFOQOMDASA-N
XLogP2.73
TPSA217.91 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.85
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze benzyl (4S)-5-[(5S)-3-cyclohexyl-2-oxo-5-(2H-tetrazol-5-ylmethylcarbamoyl)imidazolidin-1-yl]-4-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoate with MolForge

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Related Compounds

3-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]-2-oxo-4-(2H-tetrazol-5-ylmethylcarbamoyl)imidazolidine-1-carboxylic acid
CID 137462231
ethyl (4R)-4-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-5-oxo-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]pentanoate
CID 140707669
4-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]pentanoic acid
CID 118953374
4-[[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-5-oxo-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]pentanoic acid
CID 134283706
(2S)-1-[6-amino-2-[[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]hexanoyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide
CID 134283751
4-[[(2S,3S)-1-[[1,5-dioxo-5-phenylmethoxy-1-[2-[2-(2H-tetrazol-5-yl)ethylcarbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 130277139
4-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-[(2S)-2-[2-(2H-tetrazol-5-yl)ethylcarbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid
CID 130276693
benzyl (4S)-4-[(2-cyclohexylacetyl)amino]-5-oxo-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoate
CID 140801548
benzyl (4R)-5-amino-4-[[(2R)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoate
CID 98607552
3-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-oxo-4-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]butanoic acid
CID 118953386
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]butanoate
CID 118953337
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]butanoate
CID 118953340

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-5-[(5S)-3-cyclohexyl-2-oxo-5-(2H-tetrazol-5-ylmethylcarbamoyl)imidazolidin-1-yl]-4-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoate?
The IUPAC name of benzyl (4S)-5-[(5S)-3-cyclohexyl-2-oxo-5-(2H-tetrazol-5-ylmethylcarbamoyl)imidazolidin-1-yl]-4-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoate (CID 138622125) is benzyl (4S)-5-[(5S)-3-cyclohexyl-2-oxo-5-(2H-tetrazol-5-ylmethylcarbamoyl)imidazolidin-1-yl]-4-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoate.
What is the SMILES notation for benzyl (4S)-5-[(5S)-3-cyclohexyl-2-oxo-5-(2H-tetrazol-5-ylmethylcarbamoyl)imidazolidin-1-yl]-4-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoate?
The canonical SMILES for benzyl (4S)-5-[(5S)-3-cyclohexyl-2-oxo-5-(2H-tetrazol-5-ylmethylcarbamoyl)imidazolidin-1-yl]-4-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoate is CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)N1C(=O)N(C2CCCCC2)C[C@H]1C(=O)NCc1nn[nH]n1.
What is the InChIKey of benzyl (4S)-5-[(5S)-3-cyclohexyl-2-oxo-5-(2H-tetrazol-5-ylmethylcarbamoyl)imidazolidin-1-yl]-4-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoate?
The InChIKey is NDVDKCLZVUZSDA-SFOQOMDASA-N. The full InChI is InChI=1S/C35H51N9O8/c1-6-22(2)29(38-33(49)52-35(3,4)5)31(47)37-25(17-18-28(45)51-21-23-13-9-7-10-14-23)32(48)44-26(30(46)36-19-27-39-41-42-40-27)20-43(34(44)50)24-15-11-8-12-16-24/h7,9-10,13-14,22,24-26,29H,6,8,11-12,15-21H2,1-5H3,(H,36,46)(H,37,47)(H,38,49)(H,39,40,41,42)/t22-,25-,26-,29-/m0/s1.
What are the key properties of benzyl (4S)-5-[(5S)-3-cyclohexyl-2-oxo-5-(2H-tetrazol-5-ylmethylcarbamoyl)imidazolidin-1-yl]-4-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoate?
benzyl (4S)-5-[(5S)-3-cyclohexyl-2-oxo-5-(2H-tetrazol-5-ylmethylcarbamoyl)imidazolidin-1-yl]-4-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoate has a molecular weight of 725.85 g/mol, XLogP of 2.73, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-5-[(5S)-3-cyclohexyl-2-oxo-5-(2H-tetrazol-5-ylmethylcarbamoyl)imidazolidin-1-yl]-4-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 138622125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).