N-[2-[(4S,17S)-4-benzyl-2,9,15-trioxo-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraen-13-yl]-2-oxoethyl]methanesulfonamide

C27H33N7O7S2 — CID 138810239

About N-[2-[(4S,17S)-4-benzyl-2,9,15-trioxo-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraen-13-yl]-2-oxoethyl]methanesulfonamide

N-[2-[(4S,17S)-4-benzyl-2,9,15-trioxo-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraen-13-yl]-2-oxoethyl]methanesulfonamide (PubChem CID 138810239) has the molecular formula C27H33N7O7S2 and a molecular weight of 631.74 g/mol. Its IUPAC name is N-[2-[(4S,17S)-4-benzyl-2,9,15-trioxo-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraen-13-yl]-2-oxoethyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[(4S,17S)-4-benzyl-2,9,15-trioxo-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraen-13-yl]-2-oxoethyl]methanesulfonamide
• PubChem CID: 138810239
• Molecular Formula: C27H33N7O7S2
• Molecular Weight: 631.74 g/mol
• Exact Mass: 631.19
• IUPAC Name: N-[2-[(4S,17S)-4-benzyl-2,9,15-trioxo-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraen-13-yl]-2-oxoethyl]methanesulfonamide
• SMILES: CC(C)[C@@H]1NC(=O)CN(C(=O)CNS(C)(=O)=O)CCNC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2
• InChI: InChI=1S/C27H33N7O7S2/c1-16(2)23-27-32-20(15-42-27)25(38)30-18(11-17-7-5-4-6-8-17)26-31-19(14-41-26)24(37)28-9-10-34(13-21(35)33-23)22(36)12-29-43(3,39)40/h4-8,14-16,18,23,29H,9-13H2,1-3H3,(H,28,37)(H,30,38)(H,33,35)/t18-,23-/m0/s1
• InChIKey: NLXGNPRUWVOXSE-MBSDFSHPSA-N
• XLogP: 0.78
• TPSA: 192.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.74
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4S,17S)-4-benzyl-2,9,15-trioxo-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraen-13-yl]-2-oxoethyl]methanesulfonamide?

The IUPAC name of N-[2-[(4S,17S)-4-benzyl-2,9,15-trioxo-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraen-13-yl]-2-oxoethyl]methanesulfonamide (CID 138810239) is N-[2-[(4S,17S)-4-benzyl-2,9,15-trioxo-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraen-13-yl]-2-oxoethyl]methanesulfonamide.

What is the SMILES notation for N-[2-[(4S,17S)-4-benzyl-2,9,15-trioxo-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraen-13-yl]-2-oxoethyl]methanesulfonamide?

The canonical SMILES for N-[2-[(4S,17S)-4-benzyl-2,9,15-trioxo-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraen-13-yl]-2-oxoethyl]methanesulfonamide is CC(C)[C@@H]1NC(=O)CN(C(=O)CNS(C)(=O)=O)CCNC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2.

What is the InChIKey of N-[2-[(4S,17S)-4-benzyl-2,9,15-trioxo-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraen-13-yl]-2-oxoethyl]methanesulfonamide?

The InChIKey is NLXGNPRUWVOXSE-MBSDFSHPSA-N. The full InChI is InChI=1S/C27H33N7O7S2/c1-16(2)23-27-32-20(15-42-27)25(38)30-18(11-17-7-5-4-6-8-17)26-31-19(14-41-26)24(37)28-9-10-34(13-21(35)33-23)22(36)12-29-43(3,39)40/h4-8,14-16,18,23,29H,9-13H2,1-3H3,(H,28,37)(H,30,38)(H,33,35)/t18-,23-/m0/s1.

What are the key properties of N-[2-[(4S,17S)-4-benzyl-2,9,15-trioxo-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraen-13-yl]-2-oxoethyl]methanesulfonamide?

N-[2-[(4S,17S)-4-benzyl-2,9,15-trioxo-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraen-13-yl]-2-oxoethyl]methanesulfonamide has a molecular weight of 631.74 g/mol, XLogP of 0.78, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4S,17S)-4-benzyl-2,9,15-trioxo-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraen-13-yl]-2-oxoethyl]methanesulfonamide is sourced from PubChem (CID 138810239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).