N-[4-[(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]-4-oxobutyl]acetamide

C34H45N7O5S2 — CID 138385113

About N-[4-[(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]-4-oxobutyl]acetamide

N-[4-[(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]-4-oxobutyl]acetamide (PubChem CID 138385113) has the molecular formula C34H45N7O5S2 and a molecular weight of 695.91 g/mol. Its IUPAC name is N-[4-[(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]-4-oxobutyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(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]-4-oxobutyl]acetamide
• PubChem CID: 138385113
• Molecular Formula: C34H45N7O5S2
• Molecular Weight: 695.91 g/mol
• Exact Mass: 695.29
• IUPAC Name: N-[4-[(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]-4-oxobutyl]acetamide
• SMILES: CC(=O)NCCCC(=O)N1CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)CCC1
• InChI: InChI=1S/C34H45N7O5S2/c1-22(2)18-25-33-40-28(21-48-33)32(46)38-26(19-24-10-5-4-6-11-24)34-39-27(20-47-34)31(45)36-15-9-17-41(16-8-12-29(43)37-25)30(44)13-7-14-35-23(3)42/h4-6,10-11,20-22,25-26H,7-9,12-19H2,1-3H3,(H,35,42)(H,36,45)(H,37,43)(H,38,46)/t25-,26-/m0/s1
• InChIKey: OVGNYMYRLSECNO-UIOOFZCWSA-N
• XLogP: 4.18
• TPSA: 162.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.91
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(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]-4-oxobutyl]acetamide?

The IUPAC name of N-[4-[(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]-4-oxobutyl]acetamide (CID 138385113) is N-[4-[(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]-4-oxobutyl]acetamide.

What is the SMILES notation for N-[4-[(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]-4-oxobutyl]acetamide?

The canonical SMILES for N-[4-[(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]-4-oxobutyl]acetamide is CC(=O)NCCCC(=O)N1CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)CCC1.

What is the InChIKey of N-[4-[(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]-4-oxobutyl]acetamide?

The InChIKey is OVGNYMYRLSECNO-UIOOFZCWSA-N. The full InChI is InChI=1S/C34H45N7O5S2/c1-22(2)18-25-33-40-28(21-48-33)32(46)38-26(19-24-10-5-4-6-11-24)34-39-27(20-47-34)31(45)36-15-9-17-41(16-8-12-29(43)37-25)30(44)13-7-14-35-23(3)42/h4-6,10-11,20-22,25-26H,7-9,12-19H2,1-3H3,(H,35,42)(H,36,45)(H,37,43)(H,38,46)/t25-,26-/m0/s1.

What are the key properties of N-[4-[(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]-4-oxobutyl]acetamide?

N-[4-[(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]-4-oxobutyl]acetamide has a molecular weight of 695.91 g/mol, XLogP of 4.18, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(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]-4-oxobutyl]acetamide is sourced from PubChem (CID 138385113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).