(2S)-2-[[2-[(1S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C30H28ClN3O6 — CID 11699719

IUPAC(2S)-2-[[2-[(1S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(C[C@@]1(O)CC(NC(=O)c2cc3cc(Cl)ccc3[nH]2)Cc2ccccc21)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C30H28ClN3O6/c31-20-7-10-24-19(12-20)14-25(33-24)28(37)32-21-13-18-3-1-2-4-23(18)30(40,15-21)16-27(36)34-26(29(38)39)11-17-5-8-22(35)9-6-17/h1-10,12,14,21,26,33,35,40H,11,13,15-16H2,(H,32,37)(H,34,36)(H,38,39)/t21?,26-,30-/m0/s1
InChIKeyZWPYJKAFCRVTKZ-NXAQGIRMSA-N
MW562.02 g/mol
LogP3.66
Rot. Bonds8

About (2S)-2-[[2-[(1S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[2-[(1S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 11699719) has the molecular formula C30H28ClN3O6 and a molecular weight of 562.02 g/mol. Its IUPAC name is (2S)-2-[[2-[(1S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(1S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID11699719
Molecular FormulaC30H28ClN3O6
Molecular Weight562.02 g/mol
Exact Mass561.17
IUPAC Name(2S)-2-[[2-[(1S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(C[C@@]1(O)CC(NC(=O)c2cc3cc(Cl)ccc3[nH]2)Cc2ccccc21)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C30H28ClN3O6/c31-20-7-10-24-19(12-20)14-25(33-24)28(37)32-21-13-18-3-1-2-4-23(18)30(40,15-21)16-27(36)34-26(29(38)39)11-17-5-8-22(35)9-6-17/h1-10,12,14,21,26,33,35,40H,11,13,15-16H2,(H,32,37)(H,34,36)(H,38,39)/t21?,26-,30-/m0/s1
InChIKeyZWPYJKAFCRVTKZ-NXAQGIRMSA-N
XLogP3.66
TPSA151.75 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.02
LogP ≤ 53.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-[(1S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-chloro-N-[1-oxo-3-phenyl-1-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propan-2-yl]-1H-indole-2-carboxamide
CID 54053006
(2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid
CID 10809326
N-(1-benzylpiperidin-4-yl)-5-chloro-1H-indole-2-carboxamide
CID 2814764
5-chloro-N-cyclopropyl-1H-indole-2-carboxamide
CID 53016250
5-chloro-N-[(3R)-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide
CID 56993696
sodium 1-[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylate
CID 70097424
5-chloro-N-[(2R,4R)-4-(methylcarbamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-indole-2-carboxamide
CID 11625122
(2R)-2-[(1R,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]propanoic acid
CID 68930958
methyl (2R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoate
CID 10524239
5-chloro-N-[(2S,3R)-4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide;ethanol;molecular hydrogen
CID 161433311
methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoate;hydrochloride
CID 67759859
5-chloro-N-[(2S)-1-(4-hydroxy-2-iminopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
CID 159864794

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(1S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[2-[(1S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 11699719) is (2S)-2-[[2-[(1S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(1S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[2-[(1S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid is O=C(C[C@@]1(O)CC(NC(=O)c2cc3cc(Cl)ccc3[nH]2)Cc2ccccc21)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(1S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is ZWPYJKAFCRVTKZ-NXAQGIRMSA-N. The full InChI is InChI=1S/C30H28ClN3O6/c31-20-7-10-24-19(12-20)14-25(33-24)28(37)32-21-13-18-3-1-2-4-23(18)30(40,15-21)16-27(36)34-26(29(38)39)11-17-5-8-22(35)9-6-17/h1-10,12,14,21,26,33,35,40H,11,13,15-16H2,(H,32,37)(H,34,36)(H,38,39)/t21?,26-,30-/m0/s1.
What are the key properties of (2S)-2-[[2-[(1S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[[2-[(1S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 562.02 g/mol, XLogP of 3.66, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(1S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 11699719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).