methyl (2S)-2-[[2-[(1R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate;methyl (2S)-2-[[2-[(1S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate

C56H64Cl2N6O10 — CID 158517228

IUPACmethyl (2S)-2-[[2-[(1R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate;methyl (2S)-2-[[2-[(1S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)C[C@@]1(O)C[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)Cc2ccccc21.COC(=O)[C@H](CC(C)C)NC(=O)C[C@]1(O)C[C@@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)Cc2ccccc21
InChIInChI=1S/2C28H32ClN3O5/c2*1-16(2)10-24(27(35)37-3)32-25(33)15-28(36)14-20(12-17-6-4-5-7-21(17)28)30-26(34)23-13-18-11-19(29)8-9-22(18)31-23/h2*4-9,11,13,16,20,24,31,36H,10,12,14-15H2,1-3H3,(H,30,34)(H,32,33)/t20-,24+,28+;20-,24-,28+/m10/s1
InChIKeyHLTWSURCAXUDMG-BHQKXGMJSA-N
MW1052.07 g/mol
LogP7.70
Rot. Bonds16

About methyl (2S)-2-[[2-[(1R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate;methyl (2S)-2-[[2-[(1S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate

methyl (2S)-2-[[2-[(1R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate;methyl (2S)-2-[[2-[(1S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate (PubChem CID 158517228) has the molecular formula C56H64Cl2N6O10 and a molecular weight of 1052.07 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[(1R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate;methyl (2S)-2-[[2-[(1S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[(1R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate;methyl (2S)-2-[[2-[(1S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate
PubChem CID158517228
Molecular FormulaC56H64Cl2N6O10
Molecular Weight1052.07 g/mol
Exact Mass1050.41
IUPAC Namemethyl (2S)-2-[[2-[(1R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate;methyl (2S)-2-[[2-[(1S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)C[C@@]1(O)C[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)Cc2ccccc21.COC(=O)[C@H](CC(C)C)NC(=O)C[C@]1(O)C[C@@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)Cc2ccccc21
InChIInChI=1S/2C28H32ClN3O5/c2*1-16(2)10-24(27(35)37-3)32-25(33)15-28(36)14-20(12-17-6-4-5-7-21(17)28)30-26(34)23-13-18-11-19(29)8-9-22(18)31-23/h2*4-9,11,13,16,20,24,31,36H,10,12,14-15H2,1-3H3,(H,30,34)(H,32,33)/t20-,24+,28+;20-,24-,28+/m10/s1
InChIKeyHLTWSURCAXUDMG-BHQKXGMJSA-N
XLogP7.70
TPSA241.04 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001052.07
LogP ≤ 57.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze methyl (2S)-2-[[2-[(1R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate;methyl (2S)-2-[[2-[(1S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-N-[(4S)-4-hydroxy-4-[2-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydro-1H-naphthalen-2-yl]-1H-indole-2-carboxamide
CID 11678952
ethyl (1S,8S,9S)-10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate
CID 11502448
ethyl (1S,8S,9S,10S)-10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate
CID 11632935
methyl (2S)-2-[[2-[(1R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate
CID 58645831
methyl (2S)-2-[[2-[(1S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate
CID 58645833
tert-butyl 2-[(4R,6S)-6-[[[2-[(1R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 58645835
tert-butyl 2-[(4R,6S)-6-[[[2-[(1S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 58645844
ethyl 2-[(2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]acetate
CID 58646729
(1S,8S,9S,10S)-10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylic acid
CID 59700556
ethyl 10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate
CID 69204213
ethyl (1R,8S)-10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate
CID 69204215
10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylic acid
CID 69205253

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[(1R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate;methyl (2S)-2-[[2-[(1S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[2-[(1R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate;methyl (2S)-2-[[2-[(1S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate (CID 158517228) is methyl (2S)-2-[[2-[(1R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate;methyl (2S)-2-[[2-[(1S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[(1R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate;methyl (2S)-2-[[2-[(1S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[2-[(1R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate;methyl (2S)-2-[[2-[(1S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)C[C@@]1(O)C[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)Cc2ccccc21.COC(=O)[C@H](CC(C)C)NC(=O)C[C@]1(O)C[C@@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)Cc2ccccc21.
What is the InChIKey of methyl (2S)-2-[[2-[(1R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate;methyl (2S)-2-[[2-[(1S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate?
The InChIKey is HLTWSURCAXUDMG-BHQKXGMJSA-N. The full InChI is InChI=1S/2C28H32ClN3O5/c2*1-16(2)10-24(27(35)37-3)32-25(33)15-28(36)14-20(12-17-6-4-5-7-21(17)28)30-26(34)23-13-18-11-19(29)8-9-22(18)31-23/h2*4-9,11,13,16,20,24,31,36H,10,12,14-15H2,1-3H3,(H,30,34)(H,32,33)/t20-,24+,28+;20-,24-,28+/m10/s1.
What are the key properties of methyl (2S)-2-[[2-[(1R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate;methyl (2S)-2-[[2-[(1S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[2-[(1R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate;methyl (2S)-2-[[2-[(1S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate has a molecular weight of 1052.07 g/mol, XLogP of 7.70, 16 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[(1R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate;methyl (2S)-2-[[2-[(1S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 158517228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).