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

C26H35N9O8 — CID 130277080

IUPAC5-[[(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
SMILESCC[C@H](C)[C@H](NC(=O)CCC(=O)O)C(=O)NC(CCCC(=O)O)C(=O)N1c2ncccc2CC1C(=O)NCc1nn[nH]n1
InChIInChI=1S/C26H35N9O8/c1-3-14(2)22(30-19(36)9-10-21(39)40)25(42)29-16(7-4-8-20(37)38)26(43)35-17(12-15-6-5-11-27-23(15)35)24(41)28-13-18-31-33-34-32-18/h5-6,11,14,16-17,22H,3-4,7-10,12-13H2,1-2H3,(H,28,41)(H,29,42)(H,30,36)(H,37,38)(H,39,40)(H,31,32,33,34)/t14-,16?,17?,22-/m0/s1
InChIKeyCDQQVERGTBNIAL-FLCDQQBUSA-N
MW601.62 g/mol
LogP-0.70
Rot. Bonds16

About 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

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 (PubChem CID 130277080) has the molecular formula C26H35N9O8 and a molecular weight of 601.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[(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
PubChem CID130277080
Molecular FormulaC26H35N9O8
Molecular Weight601.62 g/mol
Exact Mass601.26
IUPAC Name5-[[(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
SMILESCC[C@H](C)[C@H](NC(=O)CCC(=O)O)C(=O)NC(CCCC(=O)O)C(=O)N1c2ncccc2CC1C(=O)NCc1nn[nH]n1
InChIInChI=1S/C26H35N9O8/c1-3-14(2)22(30-19(36)9-10-21(39)40)25(42)29-16(7-4-8-20(37)38)26(43)35-17(12-15-6-5-11-27-23(15)35)24(41)28-13-18-31-33-34-32-18/h5-6,11,14,16-17,22H,3-4,7-10,12-13H2,1-2H3,(H,28,41)(H,29,42)(H,30,36)(H,37,38)(H,39,40)(H,31,32,33,34)/t14-,16?,17?,22-/m0/s1
InChIKeyCDQQVERGTBNIAL-FLCDQQBUSA-N
XLogP-0.70
TPSA249.56 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.62
LogP ≤ 5-0.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

4-[[1-[[5-amino-1,5-dioxo-1-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 130276119
[(2S,3S)-1-[[1,4-dioxo-4-(2H-tetrazol-5-ylmethylamino)-1-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]butan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid
CID 130275842
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
1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]propanoyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
CID 130277096
1-[(2S)-2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]propanoyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
CID 140801564
(4S)-5-oxo-4-[[(2S)-2-phenylpropanoyl]amino]-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid
CID 118861883
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
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-[[(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
5-oxo-4-[(2-phenylacetyl)amino]-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid
CID 130276711
(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-[(2-cyclobutylacetyl)amino]-5-oxo-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid
CID 130277147

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](C)[C@H](NC(=O)CCC(=O)O)C(=O)NC(CCCC(=O)O)C(=O)N1c2ncccc2CC1C(=O)NCc1nn[nH]n1.
What is the InChIKey of 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?
The InChIKey is CDQQVERGTBNIAL-FLCDQQBUSA-N. The full InChI is InChI=1S/C26H35N9O8/c1-3-14(2)22(30-19(36)9-10-21(39)40)25(42)29-16(7-4-8-20(37)38)26(43)35-17(12-15-6-5-11-27-23(15)35)24(41)28-13-18-31-33-34-32-18/h5-6,11,14,16-17,22H,3-4,7-10,12-13H2,1-2H3,(H,28,41)(H,29,42)(H,30,36)(H,37,38)(H,39,40)(H,31,32,33,34)/t14-,16?,17?,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 601.62 g/mol, XLogP of -0.70, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130277080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).