N-[(2S)-1-[[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide

C22H31ClN2O2 — CID 32689439

IUPACN-[(2S)-1-[[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)N[C@@H]1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C22H31ClN2O2/c1-14(2)20(25-21(26)18-9-5-6-10-19(18)23)22(27)24-17-12-11-15-7-3-4-8-16(15)13-17/h5-6,9-10,14-17,20H,3-4,7-8,11-13H2,1-2H3,(H,24,27)(H,25,26)/t15-,16-,17-,20+/m1/s1
InChIKeyIKJQCLLYSPWOGO-VIPLHTEESA-N
MW390.96 g/mol
LogP4.57
Rot. Bonds5

About N-[(2S)-1-[[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide

N-[(2S)-1-[[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide (PubChem CID 32689439) has the molecular formula C22H31ClN2O2 and a molecular weight of 390.96 g/mol. Its IUPAC name is N-[(2S)-1-[[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
PubChem CID32689439
Molecular FormulaC22H31ClN2O2
Molecular Weight390.96 g/mol
Exact Mass390.21
IUPAC NameN-[(2S)-1-[[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)N[C@@H]1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C22H31ClN2O2/c1-14(2)20(25-21(26)18-9-5-6-10-19(18)23)22(27)24-17-12-11-15-7-3-4-8-16(15)13-17/h5-6,9-10,14-17,20H,3-4,7-8,11-13H2,1-2H3,(H,24,27)(H,25,26)/t15-,16-,17-,20+/m1/s1
InChIKeyIKJQCLLYSPWOGO-VIPLHTEESA-N
XLogP4.57
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.96
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[(2S)-1-[[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide with MolForge

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Related Compounds

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cis-(1R,3S)-3-[[2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid
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N-[(2S)-1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide?
The IUPAC name of N-[(2S)-1-[[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide (CID 32689439) is N-[(2S)-1-[[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide.
What is the SMILES notation for N-[(2S)-1-[[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide?
The canonical SMILES for N-[(2S)-1-[[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide is CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)N[C@@H]1CC[C@H]2CCCC[C@@H]2C1.
What is the InChIKey of N-[(2S)-1-[[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide?
The InChIKey is IKJQCLLYSPWOGO-VIPLHTEESA-N. The full InChI is InChI=1S/C22H31ClN2O2/c1-14(2)20(25-21(26)18-9-5-6-10-19(18)23)22(27)24-17-12-11-15-7-3-4-8-16(15)13-17/h5-6,9-10,14-17,20H,3-4,7-8,11-13H2,1-2H3,(H,24,27)(H,25,26)/t15-,16-,17-,20+/m1/s1.
What are the key properties of N-[(2S)-1-[[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide?
N-[(2S)-1-[[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide has a molecular weight of 390.96 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide is sourced from PubChem (CID 32689439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).