N-[2-[(3S,7S)-12-(cyclopropylmethoxy)-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide

C34H38N4O8S — CID 137338059

About N-[2-[(3S,7S)-12-(cyclopropylmethoxy)-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide

N-[2-[(3S,7S)-12-(cyclopropylmethoxy)-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide (PubChem CID 137338059) has the molecular formula C34H38N4O8S and a molecular weight of 662.77 g/mol. Its IUPAC name is N-[2-[(3S,7S)-12-(cyclopropylmethoxy)-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[(3S,7S)-12-(cyclopropylmethoxy)-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide
• PubChem CID: 137338059
• Molecular Formula: C34H38N4O8S
• Molecular Weight: 662.77 g/mol
• Exact Mass: 662.24
• IUPAC Name: N-[2-[(3S,7S)-12-(cyclopropylmethoxy)-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide
• SMILES: Cc1cccc(N(CC(=O)N2C[C@@H]3NC(=O)c4cc(cc(OCC5CC5)c4)OCC(=O)NCc4ccc(cc4)O[C@H]3C2)S(C)(=O)=O)c1
• InChI: InChI=1S/C34H38N4O8S/c1-22-4-3-5-26(12-22)38(47(2,42)43)19-33(40)37-17-30-31(18-37)46-27-10-8-23(9-11-27)16-35-32(39)21-45-29-14-25(34(41)36-30)13-28(15-29)44-20-24-6-7-24/h3-5,8-15,24,30-31H,6-7,16-21H2,1-2H3,(H,35,39)(H,36,41)/t30-,31-/m0/s1
• InChIKey: NTXPMAAZFPROOI-CONSDPRKSA-N
• XLogP: 2.65
• TPSA: 143.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.77
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S,7S)-12-(cyclopropylmethoxy)-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide?

The IUPAC name of N-[2-[(3S,7S)-12-(cyclopropylmethoxy)-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide (CID 137338059) is N-[2-[(3S,7S)-12-(cyclopropylmethoxy)-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide.

What is the SMILES notation for N-[2-[(3S,7S)-12-(cyclopropylmethoxy)-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide?

The canonical SMILES for N-[2-[(3S,7S)-12-(cyclopropylmethoxy)-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide is Cc1cccc(N(CC(=O)N2C[C@@H]3NC(=O)c4cc(cc(OCC5CC5)c4)OCC(=O)NCc4ccc(cc4)O[C@H]3C2)S(C)(=O)=O)c1.

What is the InChIKey of N-[2-[(3S,7S)-12-(cyclopropylmethoxy)-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide?

The InChIKey is NTXPMAAZFPROOI-CONSDPRKSA-N. The full InChI is InChI=1S/C34H38N4O8S/c1-22-4-3-5-26(12-22)38(47(2,42)43)19-33(40)37-17-30-31(18-37)46-27-10-8-23(9-11-27)16-35-32(39)21-45-29-14-25(34(41)36-30)13-28(15-29)44-20-24-6-7-24/h3-5,8-15,24,30-31H,6-7,16-21H2,1-2H3,(H,35,39)(H,36,41)/t30-,31-/m0/s1.

What are the key properties of N-[2-[(3S,7S)-12-(cyclopropylmethoxy)-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide?

N-[2-[(3S,7S)-12-(cyclopropylmethoxy)-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide has a molecular weight of 662.77 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S,7S)-12-(cyclopropylmethoxy)-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide is sourced from PubChem (CID 137338059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).