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

C32H40N8O6 — CID 140707669

IUPACethyl (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
SMILESCCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H](C)CC)C(=O)N1c2ccccc2C[C@H]1C(=O)NCc1nn[nH]n1
InChIInChI=1S/C32H40N8O6/c1-4-20(3)29(35-27(41)17-21-11-7-6-8-12-21)31(44)34-23(15-16-28(42)46-5-2)32(45)40-24-14-10-9-13-22(24)18-25(40)30(43)33-19-26-36-38-39-37-26/h6-14,20,23,25,29H,4-5,15-19H2,1-3H3,(H,33,43)(H,34,44)(H,35,41)(H,36,37,38,39)/t20-,23+,25-,29-/m0/s1
InChIKeyYOEYQKLJXVCGPK-LWLGJZITSA-N
MW632.72 g/mol
LogP1.38
Rot. Bonds15

About 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

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 (PubChem CID 140707669) has the molecular formula C32H40N8O6 and a molecular weight of 632.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID140707669
Molecular FormulaC32H40N8O6
Molecular Weight632.72 g/mol
Exact Mass632.31
IUPAC Nameethyl (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
SMILESCCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H](C)CC)C(=O)N1c2ccccc2C[C@H]1C(=O)NCc1nn[nH]n1
InChIInChI=1S/C32H40N8O6/c1-4-20(3)29(35-27(41)17-21-11-7-6-8-12-21)31(44)34-23(15-16-28(42)46-5-2)32(45)40-24-14-10-9-13-22(24)18-25(40)30(43)33-19-26-36-38-39-37-26/h6-14,20,23,25,29H,4-5,15-19H2,1-3H3,(H,33,43)(H,34,44)(H,35,41)(H,36,37,38,39)/t20-,23+,25-,29-/m0/s1
InChIKeyYOEYQKLJXVCGPK-LWLGJZITSA-N
XLogP1.38
TPSA188.37 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.72
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
2-[3-[2-[[3-methyl-1-oxo-1-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]amino]pentan-2-yl]amino]-2-oxoethyl]phenyl]acetic acid
CID 134283678
(2S)-1-[2-[[(2S,3S)-2-(3-aminopropanoylamino)-3-methylpentanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide
CID 86273057
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
(2S)-1-[2-[[(2S,3R)-3-hydroxy-2-[(2-phenylacetyl)amino]butanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide
CID 118953256
(2S)-1-[2-[2-[(2-phenylacetyl)amino]propanoylamino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide
CID 126723003
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
2-amino-4-[[3-methyl-1-oxo-1-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]amino]pentan-2-yl]amino]-4-oxobutanoic acid
CID 134283643

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H](C)CC)C(=O)N1c2ccccc2C[C@H]1C(=O)NCc1nn[nH]n1.
What is the InChIKey of 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?
The InChIKey is YOEYQKLJXVCGPK-LWLGJZITSA-N. The full InChI is InChI=1S/C32H40N8O6/c1-4-20(3)29(35-27(41)17-21-11-7-6-8-12-21)31(44)34-23(15-16-28(42)46-5-2)32(45)40-24-14-10-9-13-22(24)18-25(40)30(43)33-19-26-36-38-39-37-26/h6-14,20,23,25,29H,4-5,15-19H2,1-3H3,(H,33,43)(H,34,44)(H,35,41)(H,36,37,38,39)/t20-,23+,25-,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 632.72 g/mol, XLogP of 1.38, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140707669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).