(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide

C30H37N3O5S — CID 100627894

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H37N3O5S/c1-4-20-31-30(35)28(5-2)32(21-19-24-13-8-6-9-14-24)29(34)23-33(25-15-12-16-26(22-25)38-3)39(36,37)27-17-10-7-11-18-27/h6-18,22,28H,4-5,19-21,23H2,1-3H3,(H,31,35)/t28-/m1/s1
InChIKeyKJBLSODYYKSVCL-MUUNZHRXSA-N
MW551.71 g/mol
LogP4.27
Rot. Bonds14

About (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide (PubChem CID 100627894) has the molecular formula C30H37N3O5S and a molecular weight of 551.71 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
PubChem CID100627894
Molecular FormulaC30H37N3O5S
Molecular Weight551.71 g/mol
Exact Mass551.25
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H37N3O5S/c1-4-20-31-30(35)28(5-2)32(21-19-24-13-8-6-9-14-24)29(34)23-33(25-15-12-16-26(22-25)38-3)39(36,37)27-17-10-7-11-18-27/h6-18,22,28H,4-5,19-21,23H2,1-3H3,(H,31,35)/t28-/m1/s1
InChIKeyKJBLSODYYKSVCL-MUUNZHRXSA-N
XLogP4.27
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.71
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide with MolForge

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100627951
(2R)-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100631806
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100613979
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-benzylamino]-N-ethylbutanamide
CID 132683552
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylbutanamide
CID 132746018
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100627594
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132693956
2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132690560
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylbutanamide
CID 132742242
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100605078
(2S)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100632234
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100628566

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide (CID 100627894) is (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The InChIKey is KJBLSODYYKSVCL-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H37N3O5S/c1-4-20-31-30(35)28(5-2)32(21-19-24-13-8-6-9-14-24)29(34)23-33(25-15-12-16-26(22-25)38-3)39(36,37)27-17-10-7-11-18-27/h6-18,22,28H,4-5,19-21,23H2,1-3H3,(H,31,35)/t28-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide has a molecular weight of 551.71 g/mol, XLogP of 4.27, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide is sourced from PubChem (CID 100627894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).