N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide

C33H42ClN3O6S — CID 125099773

About N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide

N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide (PubChem CID 125099773) has the molecular formula C33H42ClN3O6S and a molecular weight of 644.23 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
• PubChem CID: 125099773
• Molecular Formula: C33H42ClN3O6S
• Molecular Weight: 644.23 g/mol
• Exact Mass: 643.25
• IUPAC Name: N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O
• InChI: InChI=1S/C33H42ClN3O6S/c1-6-24(2)35-33(39)30(21-25-12-8-7-9-13-25)36(23-26-14-10-15-28(20-26)42-3)32(38)16-11-19-37(44(5,40)41)27-17-18-31(43-4)29(34)22-27/h7-10,12-15,17-18,20,22,24,30H,6,11,16,19,21,23H2,1-5H3,(H,35,39)/t24-,30-/m0/s1
• InChIKey: GTCHZPWTIGHAEK-NGQVCNFZSA-N
• XLogP: 5.46
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.23
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide (CID 125099773) is N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide.

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

The canonical SMILES for N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide is CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O.

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

The InChIKey is GTCHZPWTIGHAEK-NGQVCNFZSA-N. The full InChI is InChI=1S/C33H42ClN3O6S/c1-6-24(2)35-33(39)30(21-25-12-8-7-9-13-25)36(23-26-14-10-15-28(20-26)42-3)32(38)16-11-19-37(44(5,40)41)27-17-18-31(43-4)29(34)22-27/h7-10,12-15,17-18,20,22,24,30H,6,11,16,19,21,23H2,1-5H3,(H,35,39)/t24-,30-/m0/s1.

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

N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide has a molecular weight of 644.23 g/mol, XLogP of 5.46, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 125099773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).