N-[(2S,5R,8S)-2-benzyl-5-ethyl-4,7,14-trioxo-17-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]pyridine-4-carboxamide

C28H32N6O4S — CID 169414752

About N-[(2S,5R,8S)-2-benzyl-5-ethyl-4,7,14-trioxo-17-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]pyridine-4-carboxamide

N-[(2S,5R,8S)-2-benzyl-5-ethyl-4,7,14-trioxo-17-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]pyridine-4-carboxamide (PubChem CID 169414752) has the molecular formula C28H32N6O4S and a molecular weight of 548.67 g/mol. Its IUPAC name is N-[(2S,5R,8S)-2-benzyl-5-ethyl-4,7,14-trioxo-17-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,5R,8S)-2-benzyl-5-ethyl-4,7,14-trioxo-17-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]pyridine-4-carboxamide
• PubChem CID: 169414752
• Molecular Formula: C28H32N6O4S
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.22
• IUPAC Name: N-[(2S,5R,8S)-2-benzyl-5-ethyl-4,7,14-trioxo-17-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]pyridine-4-carboxamide
• SMILES: CC[C@H]1NC(=O)[C@@H](NC(=O)c2ccncc2)CCCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C28H32N6O4S/c1-2-20-26(37)33-22(16-18-8-4-3-5-9-18)28-34-23(17-39-28)25(36)30-13-7-6-10-21(27(38)31-20)32-24(35)19-11-14-29-15-12-19/h3-5,8-9,11-12,14-15,17,20-22H,2,6-7,10,13,16H2,1H3,(H,30,36)(H,31,38)(H,32,35)(H,33,37)/t20-,21+,22+/m1/s1
• InChIKey: MFMKEFFCVDQFDW-FSSWDIPSSA-N
• XLogP: 2.55
• TPSA: 142.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S,5R,8S)-2-benzyl-5-ethyl-4,7,14-trioxo-17-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]pyridine-4-carboxamide?

The IUPAC name of N-[(2S,5R,8S)-2-benzyl-5-ethyl-4,7,14-trioxo-17-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]pyridine-4-carboxamide (CID 169414752) is N-[(2S,5R,8S)-2-benzyl-5-ethyl-4,7,14-trioxo-17-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]pyridine-4-carboxamide.

What is the SMILES notation for N-[(2S,5R,8S)-2-benzyl-5-ethyl-4,7,14-trioxo-17-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]pyridine-4-carboxamide?

The canonical SMILES for N-[(2S,5R,8S)-2-benzyl-5-ethyl-4,7,14-trioxo-17-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]pyridine-4-carboxamide is CC[C@H]1NC(=O)[C@@H](NC(=O)c2ccncc2)CCCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of N-[(2S,5R,8S)-2-benzyl-5-ethyl-4,7,14-trioxo-17-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]pyridine-4-carboxamide?

The InChIKey is MFMKEFFCVDQFDW-FSSWDIPSSA-N. The full InChI is InChI=1S/C28H32N6O4S/c1-2-20-26(37)33-22(16-18-8-4-3-5-9-18)28-34-23(17-39-28)25(36)30-13-7-6-10-21(27(38)31-20)32-24(35)19-11-14-29-15-12-19/h3-5,8-9,11-12,14-15,17,20-22H,2,6-7,10,13,16H2,1H3,(H,30,36)(H,31,38)(H,32,35)(H,33,37)/t20-,21+,22+/m1/s1.

What are the key properties of N-[(2S,5R,8S)-2-benzyl-5-ethyl-4,7,14-trioxo-17-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]pyridine-4-carboxamide?

N-[(2S,5R,8S)-2-benzyl-5-ethyl-4,7,14-trioxo-17-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]pyridine-4-carboxamide has a molecular weight of 548.67 g/mol, XLogP of 2.55, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,5R,8S)-2-benzyl-5-ethyl-4,7,14-trioxo-17-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]pyridine-4-carboxamide is sourced from PubChem (CID 169414752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).