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

C30H41N9O10 — CID 137462231

IUPAC3-[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
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC(CCC(=O)OCc1ccccc1)C(=O)N1C(=O)N(C(=O)O)CC1C(=O)NCc1nn[nH]n1
InChIInChI=1S/C30H41N9O10/c1-6-17(2)23(33-27(44)49-30(3,4)5)25(42)32-19(12-13-22(40)48-16-18-10-8-7-9-11-18)26(43)39-20(15-38(28(39)45)29(46)47)24(41)31-14-21-34-36-37-35-21/h7-11,17,19-20,23H,6,12-16H2,1-5H3,(H,31,41)(H,32,42)(H,33,44)(H,46,47)(H,34,35,36,37)/t17-,19?,20?,23-/m0/s1
InChIKeyIEOWUVFSYCAGSB-AFIMQMJHSA-N
MW687.71 g/mol
LogP1.07
Rot. Bonds14

About 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

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 (PubChem CID 137462231) has the molecular formula C30H41N9O10 and a molecular weight of 687.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID137462231
Molecular FormulaC30H41N9O10
Molecular Weight687.71 g/mol
Exact Mass687.30
IUPAC Name3-[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
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC(CCC(=O)OCc1ccccc1)C(=O)N1C(=O)N(C(=O)O)CC1C(=O)NCc1nn[nH]n1
InChIInChI=1S/C30H41N9O10/c1-6-17(2)23(33-27(44)49-30(3,4)5)25(42)32-19(12-13-22(40)48-16-18-10-8-7-9-11-18)26(43)39-20(15-38(28(39)45)29(46)47)24(41)31-14-21-34-36-37-35-21/h7-11,17,19-20,23H,6,12-16H2,1-5H3,(H,31,41)(H,32,42)(H,33,44)(H,46,47)(H,34,35,36,37)/t17-,19?,20?,23-/m0/s1
InChIKeyIEOWUVFSYCAGSB-AFIMQMJHSA-N
XLogP1.07
TPSA255.21 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.71
LogP ≤ 51.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
(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)-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
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
5-[[(2S,3S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]-6-oxo-6-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]hexanoic acid
CID 130277080

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC(CCC(=O)OCc1ccccc1)C(=O)N1C(=O)N(C(=O)O)CC1C(=O)NCc1nn[nH]n1.
What is the InChIKey of 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?
The InChIKey is IEOWUVFSYCAGSB-AFIMQMJHSA-N. The full InChI is InChI=1S/C30H41N9O10/c1-6-17(2)23(33-27(44)49-30(3,4)5)25(42)32-19(12-13-22(40)48-16-18-10-8-7-9-11-18)26(43)39-20(15-38(28(39)45)29(46)47)24(41)31-14-21-34-36-37-35-21/h7-11,17,19-20,23H,6,12-16H2,1-5H3,(H,31,41)(H,32,42)(H,33,44)(H,46,47)(H,34,35,36,37)/t17-,19?,20?,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 687.71 g/mol, XLogP of 1.07, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137462231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).