N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide

C27H38ClN3O5S — CID 125106739

About N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide

N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide (PubChem CID 125106739) has the molecular formula C27H38ClN3O5S and a molecular weight of 552.14 g/mol. Its IUPAC name is N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
• PubChem CID: 125106739
• Molecular Formula: C27H38ClN3O5S
• Molecular Weight: 552.14 g/mol
• Exact Mass: 551.22
• IUPAC Name: N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
• SMILES: CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O
• InChI: InChI=1S/C27H38ClN3O5S/c1-7-20(3)29-27(33)21(4)30(18-22-10-8-11-24(16-22)36-5)26(32)12-9-15-31(37(6,34)35)25-17-23(28)14-13-19(25)2/h8,10-11,13-14,16-17,20-21H,7,9,12,15,18H2,1-6H3,(H,29,33)/t20-,21+/m1/s1
• InChIKey: ZWIATFBDUPDCJY-RTWAWAEBSA-N
• XLogP: 4.54
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.14
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide?

The IUPAC name of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide (CID 125106739) is N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide.

What is the SMILES notation for N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide?

The canonical SMILES for N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O.

What is the InChIKey of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide?

The InChIKey is ZWIATFBDUPDCJY-RTWAWAEBSA-N. The full InChI is InChI=1S/C27H38ClN3O5S/c1-7-20(3)29-27(33)21(4)30(18-22-10-8-11-24(16-22)36-5)26(32)12-9-15-31(37(6,34)35)25-17-23(28)14-13-19(25)2/h8,10-11,13-14,16-17,20-21H,7,9,12,15,18H2,1-6H3,(H,29,33)/t20-,21+/m1/s1.

What are the key properties of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide?

N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide has a molecular weight of 552.14 g/mol, XLogP of 4.54, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 125106739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).