(2S)-2-[[2-chloro-4-[(1H-indazol-4-ylmethylamino)methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid

C24H22ClN5O4S — CID 70070711

IUPAC(2S)-2-[[2-chloro-4-[(1H-indazol-4-ylmethylamino)methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
SMILESO=C(NC[C@H](NC(=O)c1ccc(CNCc2cccc3[nH]ncc23)cc1Cl)C(=O)O)c1cccs1
InChIInChI=1S/C24H22ClN5O4S/c25-18-9-14(10-26-11-15-3-1-4-19-17(15)12-28-30-19)6-7-16(18)22(31)29-20(24(33)34)13-27-23(32)21-5-2-8-35-21/h1-9,12,20,26H,10-11,13H2,(H,27,32)(H,28,30)(H,29,31)(H,33,34)/t20-/m0/s1
InChIKeySXMSNWIDPWKCCP-FQEVSTJZSA-N
MW511.99 g/mol
LogP3.18
Rot. Bonds10

About (2S)-2-[[2-chloro-4-[(1H-indazol-4-ylmethylamino)methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid

(2S)-2-[[2-chloro-4-[(1H-indazol-4-ylmethylamino)methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid (PubChem CID 70070711) has the molecular formula C24H22ClN5O4S and a molecular weight of 511.99 g/mol. Its IUPAC name is (2S)-2-[[2-chloro-4-[(1H-indazol-4-ylmethylamino)methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-chloro-4-[(1H-indazol-4-ylmethylamino)methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
PubChem CID70070711
Molecular FormulaC24H22ClN5O4S
Molecular Weight511.99 g/mol
Exact Mass511.11
IUPAC Name(2S)-2-[[2-chloro-4-[(1H-indazol-4-ylmethylamino)methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
SMILESO=C(NC[C@H](NC(=O)c1ccc(CNCc2cccc3[nH]ncc23)cc1Cl)C(=O)O)c1cccs1
InChIInChI=1S/C24H22ClN5O4S/c25-18-9-14(10-26-11-15-3-1-4-19-17(15)12-28-30-19)6-7-16(18)22(31)29-20(24(33)34)13-27-23(32)21-5-2-8-35-21/h1-9,12,20,26H,10-11,13H2,(H,27,32)(H,28,30)(H,29,31)(H,33,34)/t20-/m0/s1
InChIKeySXMSNWIDPWKCCP-FQEVSTJZSA-N
XLogP3.18
TPSA136.21 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.99
LogP ≤ 53.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
CID 68819411
(2S)-2-[2-[2-chloro-4-(1H-indazol-4-ylmethylcarbamoyl)benzoyl]-2-(thiophene-2-carbonyl)hydrazinyl]propanoic acid
CID 68819713
(2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
CID 51035165
methyl (2S)-2-[[2-(1H-indazol-4-ylmethylamino)-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 70934740
2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
CID 22661289
4,5-dichloro-N-(1H-indazol-4-ylmethyl)thiophene-2-carboxamide
CID 137453812
(2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;pentyl (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 159355096
3-benzamido-2-[[2-chloro-4-[[(3,5-dihydroxybenzoyl)amino]methyl]benzoyl]amino]propanoic acid
CID 22661316
2,2-dimethylpropyl (2S)-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 88897911
2-morpholin-4-ylethyl (2S)-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 86671267
2-[[2-chloro-4-(thiophene-2-carbonylamino)benzoyl]amino]-4-methylpentanoic acid
CID 23799051
(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(3-thiophen-2-ylprop-2-enoylamino)propanoic acid
CID 68821761

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-chloro-4-[(1H-indazol-4-ylmethylamino)methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?
The IUPAC name of (2S)-2-[[2-chloro-4-[(1H-indazol-4-ylmethylamino)methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid (CID 70070711) is (2S)-2-[[2-chloro-4-[(1H-indazol-4-ylmethylamino)methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-chloro-4-[(1H-indazol-4-ylmethylamino)methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?
The canonical SMILES for (2S)-2-[[2-chloro-4-[(1H-indazol-4-ylmethylamino)methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid is O=C(NC[C@H](NC(=O)c1ccc(CNCc2cccc3[nH]ncc23)cc1Cl)C(=O)O)c1cccs1.
What is the InChIKey of (2S)-2-[[2-chloro-4-[(1H-indazol-4-ylmethylamino)methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?
The InChIKey is SXMSNWIDPWKCCP-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H22ClN5O4S/c25-18-9-14(10-26-11-15-3-1-4-19-17(15)12-28-30-19)6-7-16(18)22(31)29-20(24(33)34)13-27-23(32)21-5-2-8-35-21/h1-9,12,20,26H,10-11,13H2,(H,27,32)(H,28,30)(H,29,31)(H,33,34)/t20-/m0/s1.
What are the key properties of (2S)-2-[[2-chloro-4-[(1H-indazol-4-ylmethylamino)methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?
(2S)-2-[[2-chloro-4-[(1H-indazol-4-ylmethylamino)methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid has a molecular weight of 511.99 g/mol, XLogP of 3.18, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-chloro-4-[(1H-indazol-4-ylmethylamino)methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid is sourced from PubChem (CID 70070711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).