(3S,4S)-3-amino-4-(4-chlorophenyl)-1-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-(6-methoxy-3-pyridinyl)butan-2-one

C32H38ClFN4O4S — CID 146802527

About (3S,4S)-3-amino-4-(4-chlorophenyl)-1-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-(6-methoxy-3-pyridinyl)butan-2-one

(3S,4S)-3-amino-4-(4-chlorophenyl)-1-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-(6-methoxy-3-pyridinyl)butan-2-one (PubChem CID 146802527) has the molecular formula C32H38ClFN4O4S and a molecular weight of 629.20 g/mol. Its IUPAC name is (3S,4S)-3-amino-4-(4-chlorophenyl)-1-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-(6-methoxy-3-pyridinyl)butan-2-one.

Molecular Properties

• Compound Name: (3S,4S)-3-amino-4-(4-chlorophenyl)-1-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-(6-methoxy-3-pyridinyl)butan-2-one
• PubChem CID: 146802527
• Molecular Formula: C32H38ClFN4O4S
• Molecular Weight: 629.20 g/mol
• Exact Mass: 628.23
• IUPAC Name: (3S,4S)-3-amino-4-(4-chlorophenyl)-1-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-(6-methoxy-3-pyridinyl)butan-2-one
• SMILES: COc1ccc(C(c2ccc(Cl)cc2)[C@H](N)C(=O)Cc2cccc(F)c2CC[C@H]2CNC[C@H](C)N2S(=O)(=O)C2CC2)cn1
• InChI: InChI=1S/C32H38ClFN4O4S/c1-20-17-36-19-25(38(20)43(40,41)26-12-13-26)11-14-27-22(4-3-5-28(27)34)16-29(39)32(35)31(21-6-9-24(33)10-7-21)23-8-15-30(42-2)37-18-23/h3-10,15,18,20,25-26,31-32,36H,11-14,16-17,19,35H2,1-2H3/t20-,25-,31?,32+/m0/s1
• InChIKey: RYERXZRXTDBHHI-OXZVVMLSSA-N
• XLogP: 4.24
• TPSA: 114.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.20
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-amino-4-(4-chlorophenyl)-1-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-(6-methoxy-3-pyridinyl)butan-2-one?

The IUPAC name of (3S,4S)-3-amino-4-(4-chlorophenyl)-1-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-(6-methoxy-3-pyridinyl)butan-2-one (CID 146802527) is (3S,4S)-3-amino-4-(4-chlorophenyl)-1-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-(6-methoxy-3-pyridinyl)butan-2-one.

What is the SMILES notation for (3S,4S)-3-amino-4-(4-chlorophenyl)-1-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-(6-methoxy-3-pyridinyl)butan-2-one?

The canonical SMILES for (3S,4S)-3-amino-4-(4-chlorophenyl)-1-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-(6-methoxy-3-pyridinyl)butan-2-one is COc1ccc(C(c2ccc(Cl)cc2)[C@H](N)C(=O)Cc2cccc(F)c2CC[C@H]2CNC[C@H](C)N2S(=O)(=O)C2CC2)cn1.

What is the InChIKey of (3S,4S)-3-amino-4-(4-chlorophenyl)-1-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-(6-methoxy-3-pyridinyl)butan-2-one?

The InChIKey is RYERXZRXTDBHHI-OXZVVMLSSA-N. The full InChI is InChI=1S/C32H38ClFN4O4S/c1-20-17-36-19-25(38(20)43(40,41)26-12-13-26)11-14-27-22(4-3-5-28(27)34)16-29(39)32(35)31(21-6-9-24(33)10-7-21)23-8-15-30(42-2)37-18-23/h3-10,15,18,20,25-26,31-32,36H,11-14,16-17,19,35H2,1-2H3/t20-,25-,31?,32+/m0/s1.

What are the key properties of (3S,4S)-3-amino-4-(4-chlorophenyl)-1-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-(6-methoxy-3-pyridinyl)butan-2-one?

(3S,4S)-3-amino-4-(4-chlorophenyl)-1-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-(6-methoxy-3-pyridinyl)butan-2-one has a molecular weight of 629.20 g/mol, XLogP of 4.24, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-3-amino-4-(4-chlorophenyl)-1-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-(6-methoxy-3-pyridinyl)butan-2-one is sourced from PubChem (CID 146802527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).