N-[(2S)-1-[[5-(tert-butylamino)sulfanylnaphthalen-1-yl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]benzamide

C30H30ClN3O2S — CID 146544907

IUPACN-[(2S)-1-[[5-(tert-butylamino)sulfanylnaphthalen-1-yl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]benzamide
SMILESCC(C)(C)NSc1cccc2c(NC(=O)[C@H](Cc3ccccc3Cl)NC(=O)c3ccccc3)cccc12
InChIInChI=1S/C30H30ClN3O2S/c1-30(2,3)34-37-27-18-10-14-22-23(27)15-9-17-25(22)32-29(36)26(19-21-13-7-8-16-24(21)31)33-28(35)20-11-5-4-6-12-20/h4-18,26,34H,19H2,1-3H3,(H,32,36)(H,33,35)/t26-/m0/s1
InChIKeyLKYHRHZGYIDFIE-SANMLTNESA-N
MW532.11 g/mol
LogP6.87
Rot. Bonds8

About N-[(2S)-1-[[5-(tert-butylamino)sulfanylnaphthalen-1-yl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]benzamide

N-[(2S)-1-[[5-(tert-butylamino)sulfanylnaphthalen-1-yl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]benzamide (PubChem CID 146544907) has the molecular formula C30H30ClN3O2S and a molecular weight of 532.11 g/mol. Its IUPAC name is N-[(2S)-1-[[5-(tert-butylamino)sulfanylnaphthalen-1-yl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[5-(tert-butylamino)sulfanylnaphthalen-1-yl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]benzamide
PubChem CID146544907
Molecular FormulaC30H30ClN3O2S
Molecular Weight532.11 g/mol
Exact Mass531.17
IUPAC NameN-[(2S)-1-[[5-(tert-butylamino)sulfanylnaphthalen-1-yl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]benzamide
SMILESCC(C)(C)NSc1cccc2c(NC(=O)[C@H](Cc3ccccc3Cl)NC(=O)c3ccccc3)cccc12
InChIInChI=1S/C30H30ClN3O2S/c1-30(2,3)34-37-27-18-10-14-22-23(27)15-9-17-25(22)32-29(36)26(19-21-13-7-8-16-24(21)31)33-28(35)20-11-5-4-6-12-20/h4-18,26,34H,19H2,1-3H3,(H,32,36)(H,33,35)/t26-/m0/s1
InChIKeyLKYHRHZGYIDFIE-SANMLTNESA-N
XLogP6.87
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.11
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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N-[(2S)-1-[[(1S)-2-[(4-tert-butylphenyl)methylamino]-2-oxo-1-phenylethyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[5-(tert-butylamino)sulfanylnaphthalen-1-yl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]benzamide?
The IUPAC name of N-[(2S)-1-[[5-(tert-butylamino)sulfanylnaphthalen-1-yl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]benzamide (CID 146544907) is N-[(2S)-1-[[5-(tert-butylamino)sulfanylnaphthalen-1-yl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-[[5-(tert-butylamino)sulfanylnaphthalen-1-yl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-[[5-(tert-butylamino)sulfanylnaphthalen-1-yl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]benzamide is CC(C)(C)NSc1cccc2c(NC(=O)[C@H](Cc3ccccc3Cl)NC(=O)c3ccccc3)cccc12.
What is the InChIKey of N-[(2S)-1-[[5-(tert-butylamino)sulfanylnaphthalen-1-yl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]benzamide?
The InChIKey is LKYHRHZGYIDFIE-SANMLTNESA-N. The full InChI is InChI=1S/C30H30ClN3O2S/c1-30(2,3)34-37-27-18-10-14-22-23(27)15-9-17-25(22)32-29(36)26(19-21-13-7-8-16-24(21)31)33-28(35)20-11-5-4-6-12-20/h4-18,26,34H,19H2,1-3H3,(H,32,36)(H,33,35)/t26-/m0/s1.
What are the key properties of N-[(2S)-1-[[5-(tert-butylamino)sulfanylnaphthalen-1-yl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]benzamide?
N-[(2S)-1-[[5-(tert-butylamino)sulfanylnaphthalen-1-yl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]benzamide has a molecular weight of 532.11 g/mol, XLogP of 6.87, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[5-(tert-butylamino)sulfanylnaphthalen-1-yl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 146544907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).