N-[4-[(14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-3,12,15-trioxo-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-8-carbonyl]phenyl]-N-methylmethanesulfonamide

C37H52N8O8S — CID 137343295

About N-[4-[(14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-3,12,15-trioxo-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-8-carbonyl]phenyl]-N-methylmethanesulfonamide

N-[4-[(14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-3,12,15-trioxo-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-8-carbonyl]phenyl]-N-methylmethanesulfonamide (PubChem CID 137343295) has the molecular formula C37H52N8O8S and a molecular weight of 768.94 g/mol. Its IUPAC name is N-[4-[(14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-3,12,15-trioxo-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-8-carbonyl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[(14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-3,12,15-trioxo-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-8-carbonyl]phenyl]-N-methylmethanesulfonamide
• PubChem CID: 137343295
• Molecular Formula: C37H52N8O8S
• Molecular Weight: 768.94 g/mol
• Exact Mass: 768.36
• IUPAC Name: N-[4-[(14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-3,12,15-trioxo-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-8-carbonyl]phenyl]-N-methylmethanesulfonamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)c2ccc(N(C)S(C)(=O)=O)cc2)CCCNC(=O)Cn2nc(Cc3ccc(OC)c(OC)c3)nc2[C@@H](C)NC1=O
• InChI: InChI=1S/C37H52N8O8S/c1-8-24(2)34-36(48)39-25(3)35-40-31(22-26-12-17-29(52-5)30(21-26)53-6)42-45(35)23-33(47)38-18-10-20-44(19-9-11-32(46)41-34)37(49)27-13-15-28(16-14-27)43(4)54(7,50)51/h12-17,21,24-25,34H,8-11,18-20,22-23H2,1-7H3,(H,38,47)(H,39,48)(H,41,46)/t24-,25+,34-/m0/s1
• InChIKey: IDSMIPAOGBXLMI-SGQICDRISA-N
• XLogP: 2.43
• TPSA: 194.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.94
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[4-[(14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-3,12,15-trioxo-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-8-carbonyl]phenyl]-N-methylmethanesulfonamide?

The IUPAC name of N-[4-[(14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-3,12,15-trioxo-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-8-carbonyl]phenyl]-N-methylmethanesulfonamide (CID 137343295) is N-[4-[(14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-3,12,15-trioxo-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-8-carbonyl]phenyl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[4-[(14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-3,12,15-trioxo-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-8-carbonyl]phenyl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[4-[(14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-3,12,15-trioxo-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-8-carbonyl]phenyl]-N-methylmethanesulfonamide is CC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)c2ccc(N(C)S(C)(=O)=O)cc2)CCCNC(=O)Cn2nc(Cc3ccc(OC)c(OC)c3)nc2[C@@H](C)NC1=O.

What is the InChIKey of N-[4-[(14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-3,12,15-trioxo-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-8-carbonyl]phenyl]-N-methylmethanesulfonamide?

The InChIKey is IDSMIPAOGBXLMI-SGQICDRISA-N. The full InChI is InChI=1S/C37H52N8O8S/c1-8-24(2)34-36(48)39-25(3)35-40-31(22-26-12-17-29(52-5)30(21-26)53-6)42-45(35)23-33(47)38-18-10-20-44(19-9-11-32(46)41-34)37(49)27-13-15-28(16-14-27)43(4)54(7,50)51/h12-17,21,24-25,34H,8-11,18-20,22-23H2,1-7H3,(H,38,47)(H,39,48)(H,41,46)/t24-,25+,34-/m0/s1.

What are the key properties of N-[4-[(14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-3,12,15-trioxo-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-8-carbonyl]phenyl]-N-methylmethanesulfonamide?

N-[4-[(14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-3,12,15-trioxo-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-8-carbonyl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 768.94 g/mol, XLogP of 2.43, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-3,12,15-trioxo-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-8-carbonyl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 137343295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).