(2R)-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide

C30H37N3O5S — CID 125049467

IUPAC(2R)-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)[C@H](C)C(=O)NC(C)C)c1
InChIInChI=1S/C30H37N3O5S/c1-21(2)31-30(35)24(5)32(19-25-11-9-12-26(18-25)38-6)29(34)20-33(28-13-8-7-10-23(28)4)39(36,37)27-16-14-22(3)15-17-27/h7-18,21,24H,19-20H2,1-6H3,(H,31,35)/t24-/m1/s1
InChIKeyNVGBEBXZQOVBDV-XMMPIXPASA-N
MW551.71 g/mol
LogP4.45
Rot. Bonds11

About (2R)-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide

(2R)-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 125049467) has the molecular formula C30H37N3O5S and a molecular weight of 551.71 g/mol. Its IUPAC name is (2R)-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
PubChem CID125049467
Molecular FormulaC30H37N3O5S
Molecular Weight551.71 g/mol
Exact Mass551.25
IUPAC Name(2R)-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)[C@H](C)C(=O)NC(C)C)c1
InChIInChI=1S/C30H37N3O5S/c1-21(2)31-30(35)24(5)32(19-25-11-9-12-26(18-25)38-6)29(34)20-33(28-13-8-7-10-23(28)4)39(36,37)27-16-14-22(3)15-17-27/h7-18,21,24H,19-20H2,1-6H3,(H,31,35)/t24-/m1/s1
InChIKeyNVGBEBXZQOVBDV-XMMPIXPASA-N
XLogP4.45
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.71
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100601943
(2S)-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100547008
N-ethyl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132685848
2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132692937
2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132685488
N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132631589
(2R)-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125051564
(2S)-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100713389
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125073279
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100604141
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125093683
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100712030

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide (CID 125049467) is (2R)-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide is COc1cccc(CN(C(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)[C@H](C)C(=O)NC(C)C)c1.
What is the InChIKey of (2R)-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is NVGBEBXZQOVBDV-XMMPIXPASA-N. The full InChI is InChI=1S/C30H37N3O5S/c1-21(2)31-30(35)24(5)32(19-25-11-9-12-26(18-25)38-6)29(34)20-33(28-13-8-7-10-23(28)4)39(36,37)27-16-14-22(3)15-17-27/h7-18,21,24H,19-20H2,1-6H3,(H,31,35)/t24-/m1/s1.
What are the key properties of (2R)-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
(2R)-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 551.71 g/mol, XLogP of 4.45, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 125049467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).