tert-butyl 4-[2-[(3R,4S)-3-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate

C35H45N5O6S — CID 71033142

About tert-butyl 4-[2-[(3R,4S)-3-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(3R,4S)-3-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 71033142) has the molecular formula C35H45N5O6S and a molecular weight of 663.84 g/mol. Its IUPAC name is tert-butyl 4-[2-[(3R,4S)-3-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[(3R,4S)-3-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
• PubChem CID: 71033142
• Molecular Formula: C35H45N5O6S
• Molecular Weight: 663.84 g/mol
• Exact Mass: 663.31
• IUPAC Name: tert-butyl 4-[2-[(3R,4S)-3-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
• SMILES: Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N[C@H]2CCN(C(=O)CN3CCN(C(=O)OC(C)(C)C)CC3)C[C@H]2C)c2ccccc12
• InChI: InChI=1S/C35H45N5O6S/c1-24-10-6-7-11-26(24)33(42)36-30-14-15-31(28-13-9-8-12-27(28)30)47(44,45)37-29-16-17-40(22-25(29)2)32(41)23-38-18-20-39(21-19-38)34(43)46-35(3,4)5/h6-15,25,29,37H,16-23H2,1-5H3,(H,36,42)/t25-,29+/m1/s1
• InChIKey: FKJGPOUZQUONQP-IRPSRAIASA-N
• XLogP: 4.47
• TPSA: 128.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.84
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(3R,4S)-3-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[(3R,4S)-3-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate (CID 71033142) is tert-butyl 4-[2-[(3R,4S)-3-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[(3R,4S)-3-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[(3R,4S)-3-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate is Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N[C@H]2CCN(C(=O)CN3CCN(C(=O)OC(C)(C)C)CC3)C[C@H]2C)c2ccccc12.

What is the InChIKey of tert-butyl 4-[2-[(3R,4S)-3-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate?

The InChIKey is FKJGPOUZQUONQP-IRPSRAIASA-N. The full InChI is InChI=1S/C35H45N5O6S/c1-24-10-6-7-11-26(24)33(42)36-30-14-15-31(28-13-9-8-12-27(28)30)47(44,45)37-29-16-17-40(22-25(29)2)32(41)23-38-18-20-39(21-19-38)34(43)46-35(3,4)5/h6-15,25,29,37H,16-23H2,1-5H3,(H,36,42)/t25-,29+/m1/s1.

What are the key properties of tert-butyl 4-[2-[(3R,4S)-3-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[(3R,4S)-3-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 663.84 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[(3R,4S)-3-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 71033142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).