(2S)-4-benzoyl-1-[(2S,4R)-4-benzyl-5-[[(4S)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide

C37H46N4O6S — CID 10283327

About (2S)-4-benzoyl-1-[(2S,4R)-4-benzyl-5-[[(4S)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide

(2S)-4-benzoyl-1-[(2S,4R)-4-benzyl-5-[[(4S)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide (PubChem CID 10283327) has the molecular formula C37H46N4O6S and a molecular weight of 674.86 g/mol. Its IUPAC name is (2S)-4-benzoyl-1-[(2S,4R)-4-benzyl-5-[[(4S)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-benzoyl-1-[(2S,4R)-4-benzyl-5-[[(4S)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide
• PubChem CID: 10283327
• Molecular Formula: C37H46N4O6S
• Molecular Weight: 674.86 g/mol
• Exact Mass: 674.31
• IUPAC Name: (2S)-4-benzoyl-1-[(2S,4R)-4-benzyl-5-[[(4S)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide
• SMILES: CC(C)(C)NC(=O)[C@@H]1CN(C(=O)c2ccccc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CS(=O)(=O)Cc2ccccc21
• InChI: InChI=1S/C37H46N4O6S/c1-37(2,3)39-35(44)33-23-41(36(45)27-14-8-5-9-15-27)19-18-40(33)22-30(42)21-29(20-26-12-6-4-7-13-26)34(43)38-32-25-48(46,47)24-28-16-10-11-17-31(28)32/h4-17,29-30,32-33,42H,18-25H2,1-3H3,(H,38,43)(H,39,44)/t29-,30+,32-,33+/m1/s1
• InChIKey: QDRHRWMKEUDUSB-IZSFFQSRSA-N
• XLogP: 3.12
• TPSA: 136.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.86
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-4-benzoyl-1-[(2S,4R)-4-benzyl-5-[[(4S)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide?

The IUPAC name of (2S)-4-benzoyl-1-[(2S,4R)-4-benzyl-5-[[(4S)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide (CID 10283327) is (2S)-4-benzoyl-1-[(2S,4R)-4-benzyl-5-[[(4S)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide.

What is the SMILES notation for (2S)-4-benzoyl-1-[(2S,4R)-4-benzyl-5-[[(4S)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide?

The canonical SMILES for (2S)-4-benzoyl-1-[(2S,4R)-4-benzyl-5-[[(4S)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide is CC(C)(C)NC(=O)[C@@H]1CN(C(=O)c2ccccc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CS(=O)(=O)Cc2ccccc21.

What is the InChIKey of (2S)-4-benzoyl-1-[(2S,4R)-4-benzyl-5-[[(4S)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide?

The InChIKey is QDRHRWMKEUDUSB-IZSFFQSRSA-N. The full InChI is InChI=1S/C37H46N4O6S/c1-37(2,3)39-35(44)33-23-41(36(45)27-14-8-5-9-15-27)19-18-40(33)22-30(42)21-29(20-26-12-6-4-7-13-26)34(43)38-32-25-48(46,47)24-28-16-10-11-17-31(28)32/h4-17,29-30,32-33,42H,18-25H2,1-3H3,(H,38,43)(H,39,44)/t29-,30+,32-,33+/m1/s1.

What are the key properties of (2S)-4-benzoyl-1-[(2S,4R)-4-benzyl-5-[[(4S)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide?

(2S)-4-benzoyl-1-[(2S,4R)-4-benzyl-5-[[(4S)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide has a molecular weight of 674.86 g/mol, XLogP of 3.12, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-benzoyl-1-[(2S,4R)-4-benzyl-5-[[(4S)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide is sourced from PubChem (CID 10283327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).