(5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-[2-[(1-phenylcyclopropanecarbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide

C33H39N5O7S — CID 166630970

About (5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-[2-[(1-phenylcyclopropanecarbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide

(5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-[2-[(1-phenylcyclopropanecarbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide (PubChem CID 166630970) has the molecular formula C33H39N5O7S and a molecular weight of 649.77 g/mol. Its IUPAC name is (5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-[2-[(1-phenylcyclopropanecarbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide.

Molecular Properties

• Compound Name: (5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-[2-[(1-phenylcyclopropanecarbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
• PubChem CID: 166630970
• Molecular Formula: C33H39N5O7S
• Molecular Weight: 649.77 g/mol
• Exact Mass: 649.26
• IUPAC Name: (5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-[2-[(1-phenylcyclopropanecarbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
• SMILES: CN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)C2(c3ccccc3)CC2)C(=O)N1
• InChI: InChI=1S/C33H39N5O7S/c1-37(2)30(42)25-20-46-19-21-9-6-7-12-23(21)31(43)45-18-24(28(40)36-25)35-29(41)26-13-8-16-38(26)27(39)17-34-32(44)33(14-15-33)22-10-4-3-5-11-22/h3-7,9-12,24-26H,8,13-20H2,1-2H3,(H,34,44)(H,35,41)(H,36,40)/t24-,25-,26+/m1/s1
• InChIKey: SKVRTRXQLPJVDW-CYXNTTPDSA-N
• XLogP: 0.99
• TPSA: 154.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.77
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-[2-[(1-phenylcyclopropanecarbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide?

The IUPAC name of (5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-[2-[(1-phenylcyclopropanecarbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide (CID 166630970) is (5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-[2-[(1-phenylcyclopropanecarbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide.

What is the SMILES notation for (5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-[2-[(1-phenylcyclopropanecarbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide?

The canonical SMILES for (5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-[2-[(1-phenylcyclopropanecarbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide is CN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)C2(c3ccccc3)CC2)C(=O)N1.

What is the InChIKey of (5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-[2-[(1-phenylcyclopropanecarbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide?

The InChIKey is SKVRTRXQLPJVDW-CYXNTTPDSA-N. The full InChI is InChI=1S/C33H39N5O7S/c1-37(2)30(42)25-20-46-19-21-9-6-7-12-23(21)31(43)45-18-24(28(40)36-25)35-29(41)26-13-8-16-38(26)27(39)17-34-32(44)33(14-15-33)22-10-4-3-5-11-22/h3-7,9-12,24-26H,8,13-20H2,1-2H3,(H,34,44)(H,35,41)(H,36,40)/t24-,25-,26+/m1/s1.

What are the key properties of (5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-[2-[(1-phenylcyclopropanecarbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide?

(5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-[2-[(1-phenylcyclopropanecarbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide has a molecular weight of 649.77 g/mol, XLogP of 0.99, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8R)-N,N-dimethyl-7,11-dioxo-8-[[(2S)-1-[2-[(1-phenylcyclopropanecarbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide is sourced from PubChem (CID 166630970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).