(2R)-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide

C28H35N3O4S — CID 100636800

IUPAC(2R)-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C28H35N3O4S/c1-4-18-29-28(33)26(5-2)31(19-17-22-11-7-6-8-12-22)27(32)21-30(3)36(34,35)25-16-15-23-13-9-10-14-24(23)20-25/h6-16,20,26H,4-5,17-19,21H2,1-3H3,(H,29,33)/t26-/m1/s1
InChIKeyNYAPEFROTZJSBL-AREMUKBSSA-N
MW509.67 g/mol
LogP3.84
Rot. Bonds12

About (2R)-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide

(2R)-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide (PubChem CID 100636800) has the molecular formula C28H35N3O4S and a molecular weight of 509.67 g/mol. Its IUPAC name is (2R)-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
PubChem CID100636800
Molecular FormulaC28H35N3O4S
Molecular Weight509.67 g/mol
Exact Mass509.23
IUPAC Name(2R)-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C28H35N3O4S/c1-4-18-29-28(33)26(5-2)31(19-17-22-11-7-6-8-12-22)27(32)21-30(3)36(34,35)25-16-15-23-13-9-10-14-24(23)20-25/h6-16,20,26H,4-5,17-19,21H2,1-3H3,(H,29,33)/t26-/m1/s1
InChIKeyNYAPEFROTZJSBL-AREMUKBSSA-N
XLogP3.84
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.67
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100514610
2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propylbutanamide
CID 132679337
(2S)-2-[(4-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propylbutanamide
CID 100624047
(2S)-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propylbutanamide
CID 100610656
(2R)-2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100651451
2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132630513
N-butyl-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132732076
(2R)-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100631806
(2R)-2-[benzyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-propylbutanamide
CID 100541609
N-benzyl-2-[methyl(naphthalen-2-ylsulfonyl)amino]-N-propan-2-ylacetamide
CID 24609811
(2R)-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100628978
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100627951

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide (CID 100636800) is (2R)-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of (2R)-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The InChIKey is NYAPEFROTZJSBL-AREMUKBSSA-N. The full InChI is InChI=1S/C28H35N3O4S/c1-4-18-29-28(33)26(5-2)31(19-17-22-11-7-6-8-12-22)27(32)21-30(3)36(34,35)25-16-15-23-13-9-10-14-24(23)20-25/h6-16,20,26H,4-5,17-19,21H2,1-3H3,(H,29,33)/t26-/m1/s1.
What are the key properties of (2R)-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
(2R)-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide has a molecular weight of 509.67 g/mol, XLogP of 3.84, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide is sourced from PubChem (CID 100636800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).