5-(5-benzyltetrazol-1-yl)-3-[2-[(3S)-3-(1H-imidazole-5-carbonylamino)-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid

C26H31N9O6 — CID 18725805

IUPAC5-(5-benzyltetrazol-1-yl)-3-[2-[(3S)-3-(1H-imidazole-5-carbonylamino)-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid
SMILESCC(C(=O)NC(CC(=O)O)C(=O)Cn1nnnc1Cc1ccccc1)N1CCCC[C@H](NC(=O)c2cnc[nH]2)C1=O
InChIInChI=1S/C26H31N9O6/c1-16(34-10-6-5-9-18(26(34)41)29-25(40)20-13-27-15-28-20)24(39)30-19(12-23(37)38)21(36)14-35-22(31-32-33-35)11-17-7-3-2-4-8-17/h2-4,7-8,13,15-16,18-19H,5-6,9-12,14H2,1H3,(H,27,28)(H,29,40)(H,30,39)(H,37,38)/t16?,18-,19?/m0/s1
InChIKeyBPFGEZDSQKDWJD-AVAKVYKDSA-N
MW565.59 g/mol
LogP-0.28
Rot. Bonds12

About 5-(5-benzyltetrazol-1-yl)-3-[2-[(3S)-3-(1H-imidazole-5-carbonylamino)-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid

5-(5-benzyltetrazol-1-yl)-3-[2-[(3S)-3-(1H-imidazole-5-carbonylamino)-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid (PubChem CID 18725805) has the molecular formula C26H31N9O6 and a molecular weight of 565.59 g/mol. Its IUPAC name is 5-(5-benzyltetrazol-1-yl)-3-[2-[(3S)-3-(1H-imidazole-5-carbonylamino)-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-(5-benzyltetrazol-1-yl)-3-[2-[(3S)-3-(1H-imidazole-5-carbonylamino)-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid
PubChem CID18725805
Molecular FormulaC26H31N9O6
Molecular Weight565.59 g/mol
Exact Mass565.24
IUPAC Name5-(5-benzyltetrazol-1-yl)-3-[2-[(3S)-3-(1H-imidazole-5-carbonylamino)-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid
SMILESCC(C(=O)NC(CC(=O)O)C(=O)Cn1nnnc1Cc1ccccc1)N1CCCC[C@H](NC(=O)c2cnc[nH]2)C1=O
InChIInChI=1S/C26H31N9O6/c1-16(34-10-6-5-9-18(26(34)41)29-25(40)20-13-27-15-28-20)24(39)30-19(12-23(37)38)21(36)14-35-22(31-32-33-35)11-17-7-3-2-4-8-17/h2-4,7-8,13,15-16,18-19H,5-6,9-12,14H2,1H3,(H,27,28)(H,29,40)(H,30,39)(H,37,38)/t16?,18-,19?/m0/s1
InChIKeyBPFGEZDSQKDWJD-AVAKVYKDSA-N
XLogP-0.28
TPSA205.16 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.59
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

5-(5-benzyltetrazol-1-yl)-3-[2-[3-(1H-imidazole-5-carbonylamino)-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid
CID 22614682
5-(5-benzyltetrazol-1-yl)-4-oxo-3-[2-[2-oxo-3-(pyridine-4-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid
CID 22614717
5-(5-benzyltetrazol-1-yl)-4-oxo-3-[2-[(3S)-2-oxo-3-(quinoline-2-carbonylamino)azepan-1-yl]propanoylamino]pentanoic acid
CID 18725809
N-[1-[1-[[1-(5-benzyltetrazol-1-yl)-2-oxopentan-3-yl]amino]-1-oxopropan-2-yl]-2-oxoazepan-3-yl]-3-methylbenzamide
CID 18726359
3-[2-[(3S)-3-benzamido-2-oxoazepan-1-yl]propanoylamino]-5-bromo-4-oxopentanoic acid
CID 54263877
tert-butyl 3-[2-[(3S)-3-benzamido-2-oxoazepan-1-yl]propanoylamino]-5-[5-(2,6-dichlorophenyl)tetrazol-1-yl]-4-oxopentanoate
CID 57266665
5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoic acid
CID 22614751
ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[[(2S)-2-(5-oxo-2,3,5a,9a-tetrahydro-1,4-benzoxazepin-4-yl)propanoyl]amino]pentanoate
CID 70296562
N-[2-[(2R)-1-benzylpiperidin-2-yl]ethyl]-1H-imidazole-5-carboxamide
CID 125158764
benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(3-phenylpropyl)tetrazol-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 20791280
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[(3R)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 10556006
5-[5-[(2R)-2-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 22881317

Frequently Asked Questions

What is the IUPAC name of 5-(5-benzyltetrazol-1-yl)-3-[2-[(3S)-3-(1H-imidazole-5-carbonylamino)-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid?
The IUPAC name of 5-(5-benzyltetrazol-1-yl)-3-[2-[(3S)-3-(1H-imidazole-5-carbonylamino)-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid (CID 18725805) is 5-(5-benzyltetrazol-1-yl)-3-[2-[(3S)-3-(1H-imidazole-5-carbonylamino)-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid.
What is the SMILES notation for 5-(5-benzyltetrazol-1-yl)-3-[2-[(3S)-3-(1H-imidazole-5-carbonylamino)-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid?
The canonical SMILES for 5-(5-benzyltetrazol-1-yl)-3-[2-[(3S)-3-(1H-imidazole-5-carbonylamino)-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid is CC(C(=O)NC(CC(=O)O)C(=O)Cn1nnnc1Cc1ccccc1)N1CCCC[C@H](NC(=O)c2cnc[nH]2)C1=O.
What is the InChIKey of 5-(5-benzyltetrazol-1-yl)-3-[2-[(3S)-3-(1H-imidazole-5-carbonylamino)-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid?
The InChIKey is BPFGEZDSQKDWJD-AVAKVYKDSA-N. The full InChI is InChI=1S/C26H31N9O6/c1-16(34-10-6-5-9-18(26(34)41)29-25(40)20-13-27-15-28-20)24(39)30-19(12-23(37)38)21(36)14-35-22(31-32-33-35)11-17-7-3-2-4-8-17/h2-4,7-8,13,15-16,18-19H,5-6,9-12,14H2,1H3,(H,27,28)(H,29,40)(H,30,39)(H,37,38)/t16?,18-,19?/m0/s1.
What are the key properties of 5-(5-benzyltetrazol-1-yl)-3-[2-[(3S)-3-(1H-imidazole-5-carbonylamino)-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid?
5-(5-benzyltetrazol-1-yl)-3-[2-[(3S)-3-(1H-imidazole-5-carbonylamino)-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid has a molecular weight of 565.59 g/mol, XLogP of -0.28, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-benzyltetrazol-1-yl)-3-[2-[(3S)-3-(1H-imidazole-5-carbonylamino)-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid is sourced from PubChem (CID 18725805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).