N-[3-[(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]-3-oxopropyl]acetamide

C33H43N7O5S2 — CID 138810861

About N-[3-[(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]-3-oxopropyl]acetamide

N-[3-[(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]-3-oxopropyl]acetamide (PubChem CID 138810861) has the molecular formula C33H43N7O5S2 and a molecular weight of 681.89 g/mol. Its IUPAC name is N-[3-[(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]-3-oxopropyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[(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]-3-oxopropyl]acetamide
• PubChem CID: 138810861
• Molecular Formula: C33H43N7O5S2
• Molecular Weight: 681.89 g/mol
• Exact Mass: 681.28
• IUPAC Name: N-[3-[(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]-3-oxopropyl]acetamide
• SMILES: CC(=O)NCCC(=O)N1CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)CCC1
• InChI: InChI=1S/C33H43N7O5S2/c1-21(2)17-24-32-39-27(20-47-32)31(45)37-25(18-23-9-5-4-6-10-23)33-38-26(19-46-33)30(44)35-13-8-16-40(15-7-11-28(42)36-24)29(43)12-14-34-22(3)41/h4-6,9-10,19-21,24-25H,7-8,11-18H2,1-3H3,(H,34,41)(H,35,44)(H,36,42)(H,37,45)/t24-,25-/m0/s1
• InChIKey: LDNZRUYMAYMDFY-DQEYMECFSA-N
• XLogP: 3.79
• TPSA: 162.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.89
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[(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]-3-oxopropyl]acetamide?

The IUPAC name of N-[3-[(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]-3-oxopropyl]acetamide (CID 138810861) is N-[3-[(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]-3-oxopropyl]acetamide.

What is the SMILES notation for N-[3-[(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]-3-oxopropyl]acetamide?

The canonical SMILES for N-[3-[(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]-3-oxopropyl]acetamide is CC(=O)NCCC(=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-[3-[(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]-3-oxopropyl]acetamide?

The InChIKey is LDNZRUYMAYMDFY-DQEYMECFSA-N. The full InChI is InChI=1S/C33H43N7O5S2/c1-21(2)17-24-32-39-27(20-47-32)31(45)37-25(18-23-9-5-4-6-10-23)33-38-26(19-46-33)30(44)35-13-8-16-40(15-7-11-28(42)36-24)29(43)12-14-34-22(3)41/h4-6,9-10,19-21,24-25H,7-8,11-18H2,1-3H3,(H,34,41)(H,35,44)(H,36,42)(H,37,45)/t24-,25-/m0/s1.

What are the key properties of N-[3-[(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]-3-oxopropyl]acetamide?

N-[3-[(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]-3-oxopropyl]acetamide has a molecular weight of 681.89 g/mol, XLogP of 3.79, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(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]-3-oxopropyl]acetamide is sourced from PubChem (CID 138810861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).