(2S)-1-[2-[[(2S)-2-[(2S)-butan-2-yl]-4-oxo-5-phenylpentanoyl]amino]acetyl]-2,3-dihydroindole-2-carboxylic acid;(2S)-1-[2-[[(2S)-2-[(2S)-butan-2-yl]-4-oxo-5-phenylpentanoyl]amino]acetyl]-N-(2H-triazol-4-ylmethyl)-2,3-dihydroindole-2-carboxamide;3H-pyrazol-4-ylmethanamine

C59H71N11O9 — CID 162098692

IUPAC(2S)-1-[2-[[(2S)-2-[(2S)-butan-2-yl]-4-oxo-5-phenylpentanoyl]amino]acetyl]-2,3-dihydroindole-2-carboxylic acid;(2S)-1-[2-[[(2S)-2-[(2S)-butan-2-yl]-4-oxo-5-phenylpentanoyl]amino]acetyl]-N-(2H-triazol-4-ylmethyl)-2,3-dihydroindole-2-carboxamide;3H-pyrazol-4-ylmethanamine
SMILESCC[C@H](C)[C@H](CC(=O)Cc1ccccc1)C(=O)NCC(=O)N1c2ccccc2C[C@H]1C(=O)NCc1cn[nH]n1.CC[C@H](C)[C@H](CC(=O)Cc1ccccc1)C(=O)NCC(=O)N1c2ccccc2C[C@H]1C(=O)O.NCC1=CN=NC1
InChIInChI=1S/C29H34N6O4.C26H30N2O5.C4H7N3/c1-3-19(2)24(15-23(36)13-20-9-5-4-6-10-20)28(38)31-18-27(37)35-25-12-8-7-11-21(25)14-26(35)29(39)30-16-22-17-32-34-33-22;1-3-17(2)21(15-20(29)13-18-9-5-4-6-10-18)25(31)27-16-24(30)28-22-12-8-7-11-19(22)14-23(28)26(32)33;5-1-4-2-6-7-3-4/h4-12,17,19,24,26H,3,13-16,18H2,1-2H3,(H,30,39)(H,31,38)(H,32,33,34);4-12,17,21,23H,3,13-16H2,1-2H3,(H,27,31)(H,32,33);2H,1,3,5H2/t19-,24-,26-;17-,21-,23-;/m00./s1
InChIKeyZEOYTCRPYCHNBT-NRXFOKAJSA-N
MW1078.28 g/mol
LogP5.66
Rot. Bonds23

About (2S)-1-[2-[[(2S)-2-[(2S)-butan-2-yl]-4-oxo-5-phenylpentanoyl]amino]acetyl]-2,3-dihydroindole-2-carboxylic acid;(2S)-1-[2-[[(2S)-2-[(2S)-butan-2-yl]-4-oxo-5-phenylpentanoyl]amino]acetyl]-N-(2H-triazol-4-ylmethyl)-2,3-dihydroindole-2-carboxamide;3H-pyrazol-4-ylmethanamine

(2S)-1-[2-[[(2S)-2-[(2S)-butan-2-yl]-4-oxo-5-phenylpentanoyl]amino]acetyl]-2,3-dihydroindole-2-carboxylic acid;(2S)-1-[2-[[(2S)-2-[(2S)-butan-2-yl]-4-oxo-5-phenylpentanoyl]amino]acetyl]-N-(2H-triazol-4-ylmethyl)-2,3-dihydroindole-2-carboxamide;3H-pyrazol-4-ylmethanamine (PubChem CID 162098692) has the molecular formula C59H71N11O9 and a molecular weight of 1078.28 g/mol. Its IUPAC name is (2S)-1-[2-[[(2S)-2-[(2S)-butan-2-yl]-4-oxo-5-phenylpentanoyl]amino]acetyl]-2,3-dihydroindole-2-carboxylic acid;(2S)-1-[2-[[(2S)-2-[(2S)-butan-2-yl]-4-oxo-5-phenylpentanoyl]amino]acetyl]-N-(2H-triazol-4-ylmethyl)-2,3-dihydroindole-2-carboxamide;3H-pyrazol-4-ylmethanamine.

Molecular Properties

Compound Name(2S)-1-[2-[[(2S)-2-[(2S)-butan-2-yl]-4-oxo-5-phenylpentanoyl]amino]acetyl]-2,3-dihydroindole-2-carboxylic acid;(2S)-1-[2-[[(2S)-2-[(2S)-butan-2-yl]-4-oxo-5-phenylpentanoyl]amino]acetyl]-N-(2H-triazol-4-ylmethyl)-2,3-dihydroindole-2-carboxamide;3H-pyrazol-4-ylmethanamine
PubChem CID162098692
Molecular FormulaC59H71N11O9
Molecular Weight1078.28 g/mol
Exact Mass1077.54
IUPAC Name(2S)-1-[2-[[(2S)-2-[(2S)-butan-2-yl]-4-oxo-5-phenylpentanoyl]amino]acetyl]-2,3-dihydroindole-2-carboxylic acid;(2S)-1-[2-[[(2S)-2-[(2S)-butan-2-yl]-4-oxo-5-phenylpentanoyl]amino]acetyl]-N-(2H-triazol-4-ylmethyl)-2,3-dihydroindole-2-carboxamide;3H-pyrazol-4-ylmethanamine
SMILESCC[C@H](C)[C@H](CC(=O)Cc1ccccc1)C(=O)NCC(=O)N1c2ccccc2C[C@H]1C(=O)NCc1cn[nH]n1.CC[C@H](C)[C@H](CC(=O)Cc1ccccc1)C(=O)NCC(=O)N1c2ccccc2C[C@H]1C(=O)O.NCC1=CN=NC1
InChIInChI=1S/C29H34N6O4.C26H30N2O5.C4H7N3/c1-3-19(2)24(15-23(36)13-20-9-5-4-6-10-20)28(38)31-18-27(37)35-25-12-8-7-11-21(25)14-26(35)29(39)30-16-22-17-32-34-33-22;1-3-17(2)21(15-20(29)13-18-9-5-4-6-10-18)25(31)27-16-24(30)28-22-12-8-7-11-19(22)14-23(28)26(32)33;5-1-4-2-6-7-3-4/h4-12,17,19,24,26H,3,13-16,18H2,1-2H3,(H,30,39)(H,31,38)(H,32,33,34);4-12,17,21,23H,3,13-16H2,1-2H3,(H,27,31)(H,32,33);2H,1,3,5H2/t19-,24-,26-;17-,21-,23-;/m00./s1
InChIKeyZEOYTCRPYCHNBT-NRXFOKAJSA-N
XLogP5.66
TPSA291.67 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001078.28
LogP ≤ 55.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze (2S)-1-[2-[[(2S)-2-[(2S)-butan-2-yl]-4-oxo-5-phenylpentanoyl]amino]acetyl]-2,3-dihydroindole-2-carboxylic acid;(2S)-1-[2-[[(2S)-2-[(2S)-butan-2-yl]-4-oxo-5-phenylpentanoyl]amino]acetyl]-N-(2H-triazol-4-ylmethyl)-2,3-dihydroindole-2-carboxamide;3H-pyrazol-4-ylmethanamine with MolForge

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Related Compounds

6-methoxy-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-N-(2H-triazol-4-ylmethyl)-2,3-dihydroindole-2-carboxamide
CID 118953481
(3R,6S,7S)-3-amino-7-methyl-4-oxo-6-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]carbamoyl]nonanoic acid
CID 147316771
(2S)-1-[2-[[(2S,3S)-3-methyl-2-(pyrimidin-2-ylmethyl)pentanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide
CID 158322262
tert-butyl-[2-oxo-2-[2-(2H-triazol-4-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]carbamic acid
CID 118953249
(2S)-1-[2-[2-[(2-phenylacetyl)amino]propanoylamino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide
CID 126723003
(2S)-1-[2-[[(2S,3S)-2-(3-aminopropanoylamino)-3-methylpentanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide
CID 86273057
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,3R)-3-hydroxy-2-[(2-phenylacetyl)amino]butanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide
CID 118953256
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
(2S)-1-[2-[[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide
CID 118953275
(2S)-1-[2-[[(3S)-2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-methylpentanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide
CID 86297515
2-[[(2S,3S)-3-methyl-1-oxo-1-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]amino]pentan-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
CID 86273778

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(2S)-2-[(2S)-butan-2-yl]-4-oxo-5-phenylpentanoyl]amino]acetyl]-2,3-dihydroindole-2-carboxylic acid;(2S)-1-[2-[[(2S)-2-[(2S)-butan-2-yl]-4-oxo-5-phenylpentanoyl]amino]acetyl]-N-(2H-triazol-4-ylmethyl)-2,3-dihydroindole-2-carboxamide;3H-pyrazol-4-ylmethanamine?
The IUPAC name of (2S)-1-[2-[[(2S)-2-[(2S)-butan-2-yl]-4-oxo-5-phenylpentanoyl]amino]acetyl]-2,3-dihydroindole-2-carboxylic acid;(2S)-1-[2-[[(2S)-2-[(2S)-butan-2-yl]-4-oxo-5-phenylpentanoyl]amino]acetyl]-N-(2H-triazol-4-ylmethyl)-2,3-dihydroindole-2-carboxamide;3H-pyrazol-4-ylmethanamine (CID 162098692) is (2S)-1-[2-[[(2S)-2-[(2S)-butan-2-yl]-4-oxo-5-phenylpentanoyl]amino]acetyl]-2,3-dihydroindole-2-carboxylic acid;(2S)-1-[2-[[(2S)-2-[(2S)-butan-2-yl]-4-oxo-5-phenylpentanoyl]amino]acetyl]-N-(2H-triazol-4-ylmethyl)-2,3-dihydroindole-2-carboxamide;3H-pyrazol-4-ylmethanamine.
What is the SMILES notation for (2S)-1-[2-[[(2S)-2-[(2S)-butan-2-yl]-4-oxo-5-phenylpentanoyl]amino]acetyl]-2,3-dihydroindole-2-carboxylic acid;(2S)-1-[2-[[(2S)-2-[(2S)-butan-2-yl]-4-oxo-5-phenylpentanoyl]amino]acetyl]-N-(2H-triazol-4-ylmethyl)-2,3-dihydroindole-2-carboxamide;3H-pyrazol-4-ylmethanamine?
The canonical SMILES for (2S)-1-[2-[[(2S)-2-[(2S)-butan-2-yl]-4-oxo-5-phenylpentanoyl]amino]acetyl]-2,3-dihydroindole-2-carboxylic acid;(2S)-1-[2-[[(2S)-2-[(2S)-butan-2-yl]-4-oxo-5-phenylpentanoyl]amino]acetyl]-N-(2H-triazol-4-ylmethyl)-2,3-dihydroindole-2-carboxamide;3H-pyrazol-4-ylmethanamine is CC[C@H](C)[C@H](CC(=O)Cc1ccccc1)C(=O)NCC(=O)N1c2ccccc2C[C@H]1C(=O)NCc1cn[nH]n1.CC[C@H](C)[C@H](CC(=O)Cc1ccccc1)C(=O)NCC(=O)N1c2ccccc2C[C@H]1C(=O)O.NCC1=CN=NC1.
What is the InChIKey of (2S)-1-[2-[[(2S)-2-[(2S)-butan-2-yl]-4-oxo-5-phenylpentanoyl]amino]acetyl]-2,3-dihydroindole-2-carboxylic acid;(2S)-1-[2-[[(2S)-2-[(2S)-butan-2-yl]-4-oxo-5-phenylpentanoyl]amino]acetyl]-N-(2H-triazol-4-ylmethyl)-2,3-dihydroindole-2-carboxamide;3H-pyrazol-4-ylmethanamine?
The InChIKey is ZEOYTCRPYCHNBT-NRXFOKAJSA-N. The full InChI is InChI=1S/C29H34N6O4.C26H30N2O5.C4H7N3/c1-3-19(2)24(15-23(36)13-20-9-5-4-6-10-20)28(38)31-18-27(37)35-25-12-8-7-11-21(25)14-26(35)29(39)30-16-22-17-32-34-33-22;1-3-17(2)21(15-20(29)13-18-9-5-4-6-10-18)25(31)27-16-24(30)28-22-12-8-7-11-19(22)14-23(28)26(32)33;5-1-4-2-6-7-3-4/h4-12,17,19,24,26H,3,13-16,18H2,1-2H3,(H,30,39)(H,31,38)(H,32,33,34);4-12,17,21,23H,3,13-16H2,1-2H3,(H,27,31)(H,32,33);2H,1,3,5H2/t19-,24-,26-;17-,21-,23-;/m00./s1.
What are the key properties of (2S)-1-[2-[[(2S)-2-[(2S)-butan-2-yl]-4-oxo-5-phenylpentanoyl]amino]acetyl]-2,3-dihydroindole-2-carboxylic acid;(2S)-1-[2-[[(2S)-2-[(2S)-butan-2-yl]-4-oxo-5-phenylpentanoyl]amino]acetyl]-N-(2H-triazol-4-ylmethyl)-2,3-dihydroindole-2-carboxamide;3H-pyrazol-4-ylmethanamine?
(2S)-1-[2-[[(2S)-2-[(2S)-butan-2-yl]-4-oxo-5-phenylpentanoyl]amino]acetyl]-2,3-dihydroindole-2-carboxylic acid;(2S)-1-[2-[[(2S)-2-[(2S)-butan-2-yl]-4-oxo-5-phenylpentanoyl]amino]acetyl]-N-(2H-triazol-4-ylmethyl)-2,3-dihydroindole-2-carboxamide;3H-pyrazol-4-ylmethanamine has a molecular weight of 1078.28 g/mol, XLogP of 5.66, 23 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(2S)-2-[(2S)-butan-2-yl]-4-oxo-5-phenylpentanoyl]amino]acetyl]-2,3-dihydroindole-2-carboxylic acid;(2S)-1-[2-[[(2S)-2-[(2S)-butan-2-yl]-4-oxo-5-phenylpentanoyl]amino]acetyl]-N-(2H-triazol-4-ylmethyl)-2,3-dihydroindole-2-carboxamide;3H-pyrazol-4-ylmethanamine is sourced from PubChem (CID 162098692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).