N-[2-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraen-14-yl]-2-oxoethyl]methanesulfonamide

C31H41N7O6S3 — CID 138382450

About N-[2-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraen-14-yl]-2-oxoethyl]methanesulfonamide

N-[2-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraen-14-yl]-2-oxoethyl]methanesulfonamide (PubChem CID 138382450) has the molecular formula C31H41N7O6S3 and a molecular weight of 703.91 g/mol. Its IUPAC name is N-[2-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraen-14-yl]-2-oxoethyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraen-14-yl]-2-oxoethyl]methanesulfonamide
• PubChem CID: 138382450
• Molecular Formula: C31H41N7O6S3
• Molecular Weight: 703.91 g/mol
• Exact Mass: 703.23
• IUPAC Name: N-[2-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraen-14-yl]-2-oxoethyl]methanesulfonamide
• SMILES: CC(C)C[C@@H]1NC(=O)CCCN(C(=O)CNS(C)(=O)=O)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2
• InChI: InChI=1S/C31H41N7O6S3/c1-20(2)15-22-30-37-25(19-46-30)29(42)35-23(16-21-9-5-4-6-10-21)31-36-24(18-45-31)28(41)32-12-8-14-38(13-7-11-26(39)34-22)27(40)17-33-47(3,43)44/h4-6,9-10,18-20,22-23,33H,7-8,11-17H2,1-3H3,(H,32,41)(H,34,39)(H,35,42)/t22-,23-/m0/s1
• InChIKey: URAYXPGBCUYHMI-GOTSBHOMSA-N
• XLogP: 2.81
• TPSA: 179.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.91
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraen-14-yl]-2-oxoethyl]methanesulfonamide?

The IUPAC name of N-[2-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraen-14-yl]-2-oxoethyl]methanesulfonamide (CID 138382450) is N-[2-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraen-14-yl]-2-oxoethyl]methanesulfonamide.

What is the SMILES notation for N-[2-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraen-14-yl]-2-oxoethyl]methanesulfonamide?

The canonical SMILES for N-[2-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraen-14-yl]-2-oxoethyl]methanesulfonamide is CC(C)C[C@@H]1NC(=O)CCCN(C(=O)CNS(C)(=O)=O)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2.

What is the InChIKey of N-[2-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraen-14-yl]-2-oxoethyl]methanesulfonamide?

The InChIKey is URAYXPGBCUYHMI-GOTSBHOMSA-N. The full InChI is InChI=1S/C31H41N7O6S3/c1-20(2)15-22-30-37-25(19-46-30)29(42)35-23(16-21-9-5-4-6-10-21)31-36-24(18-45-31)28(41)32-12-8-14-38(13-7-11-26(39)34-22)27(40)17-33-47(3,43)44/h4-6,9-10,18-20,22-23,33H,7-8,11-17H2,1-3H3,(H,32,41)(H,34,39)(H,35,42)/t22-,23-/m0/s1.

What are the key properties of N-[2-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraen-14-yl]-2-oxoethyl]methanesulfonamide?

N-[2-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraen-14-yl]-2-oxoethyl]methanesulfonamide has a molecular weight of 703.91 g/mol, XLogP of 2.81, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4S,20S)-4-benzyl-20-(2-methylpropyl)-2,9,18-trioxo-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraen-14-yl]-2-oxoethyl]methanesulfonamide is sourced from PubChem (CID 138382450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).