N-[3-[(4S,19S)-19-benzyl-22-methyl-2,9,17-trioxo-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraen-13-yl]-3-oxopropyl]acetamide

C32H41N7O6S — CID 138385363

About N-[3-[(4S,19S)-19-benzyl-22-methyl-2,9,17-trioxo-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraen-13-yl]-3-oxopropyl]acetamide

N-[3-[(4S,19S)-19-benzyl-22-methyl-2,9,17-trioxo-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraen-13-yl]-3-oxopropyl]acetamide (PubChem CID 138385363) has the molecular formula C32H41N7O6S and a molecular weight of 651.79 g/mol. Its IUPAC name is N-[3-[(4S,19S)-19-benzyl-22-methyl-2,9,17-trioxo-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraen-13-yl]-3-oxopropyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[(4S,19S)-19-benzyl-22-methyl-2,9,17-trioxo-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraen-13-yl]-3-oxopropyl]acetamide
• PubChem CID: 138385363
• Molecular Formula: C32H41N7O6S
• Molecular Weight: 651.79 g/mol
• Exact Mass: 651.28
• IUPAC Name: N-[3-[(4S,19S)-19-benzyl-22-methyl-2,9,17-trioxo-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraen-13-yl]-3-oxopropyl]acetamide
• SMILES: CC(=O)NCCC(=O)N1CCCC(=O)N[C@@H](Cc2ccccc2)c2nc(c(C)o2)C(=O)N[C@@H](C(C)C)c2nc(cs2)C(=O)NCC1
• InChI: InChI=1S/C32H41N7O6S/c1-19(2)27-32-36-24(18-46-32)29(43)34-14-16-39(26(42)12-13-33-21(4)40)15-8-11-25(41)35-23(17-22-9-6-5-7-10-22)31-38-28(20(3)45-31)30(44)37-27/h5-7,9-10,18-19,23,27H,8,11-17H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,37,44)/t23-,27-/m0/s1
• InChIKey: UAVJANBCWPJJPR-HOFKKMOUSA-N
• XLogP: 2.85
• TPSA: 175.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.79
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S,19S)-19-benzyl-22-methyl-2,9,17-trioxo-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraen-13-yl]-3-oxopropyl]acetamide?

The IUPAC name of N-[3-[(4S,19S)-19-benzyl-22-methyl-2,9,17-trioxo-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraen-13-yl]-3-oxopropyl]acetamide (CID 138385363) is N-[3-[(4S,19S)-19-benzyl-22-methyl-2,9,17-trioxo-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraen-13-yl]-3-oxopropyl]acetamide.

What is the SMILES notation for N-[3-[(4S,19S)-19-benzyl-22-methyl-2,9,17-trioxo-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraen-13-yl]-3-oxopropyl]acetamide?

The canonical SMILES for N-[3-[(4S,19S)-19-benzyl-22-methyl-2,9,17-trioxo-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraen-13-yl]-3-oxopropyl]acetamide is CC(=O)NCCC(=O)N1CCCC(=O)N[C@@H](Cc2ccccc2)c2nc(c(C)o2)C(=O)N[C@@H](C(C)C)c2nc(cs2)C(=O)NCC1.

What is the InChIKey of N-[3-[(4S,19S)-19-benzyl-22-methyl-2,9,17-trioxo-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraen-13-yl]-3-oxopropyl]acetamide?

The InChIKey is UAVJANBCWPJJPR-HOFKKMOUSA-N. The full InChI is InChI=1S/C32H41N7O6S/c1-19(2)27-32-36-24(18-46-32)29(43)34-14-16-39(26(42)12-13-33-21(4)40)15-8-11-25(41)35-23(17-22-9-6-5-7-10-22)31-38-28(20(3)45-31)30(44)37-27/h5-7,9-10,18-19,23,27H,8,11-17H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,37,44)/t23-,27-/m0/s1.

What are the key properties of N-[3-[(4S,19S)-19-benzyl-22-methyl-2,9,17-trioxo-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraen-13-yl]-3-oxopropyl]acetamide?

N-[3-[(4S,19S)-19-benzyl-22-methyl-2,9,17-trioxo-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraen-13-yl]-3-oxopropyl]acetamide has a molecular weight of 651.79 g/mol, XLogP of 2.85, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4S,19S)-19-benzyl-22-methyl-2,9,17-trioxo-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraen-13-yl]-3-oxopropyl]acetamide is sourced from PubChem (CID 138385363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).