(5S,8R)-N,N-dimethyl-8-[[(2S)-1-[4-(methylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide

C26H35N5O7S — CID 162678567

About (5S,8R)-N,N-dimethyl-8-[[(2S)-1-[4-(methylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide

(5S,8R)-N,N-dimethyl-8-[[(2S)-1-[4-(methylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide (PubChem CID 162678567) has the molecular formula C26H35N5O7S and a molecular weight of 561.66 g/mol. Its IUPAC name is (5S,8R)-N,N-dimethyl-8-[[(2S)-1-[4-(methylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-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-8-[[(2S)-1-[4-(methylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
• PubChem CID: 162678567
• Molecular Formula: C26H35N5O7S
• Molecular Weight: 561.66 g/mol
• Exact Mass: 561.23
• IUPAC Name: (5S,8R)-N,N-dimethyl-8-[[(2S)-1-[4-(methylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
• SMILES: CNC(=O)CCC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2ccccc2CSC[C@H](C(=O)N(C)C)NC1=O
• InChI: InChI=1S/C26H35N5O7S/c1-27-21(32)10-11-22(33)31-12-6-9-20(31)24(35)28-18-13-38-26(37)17-8-5-4-7-16(17)14-39-15-19(29-23(18)34)25(36)30(2)3/h4-5,7-8,18-20H,6,9-15H2,1-3H3,(H,27,32)(H,28,35)(H,29,34)/t18-,19-,20+/m1/s1
• InChIKey: DXVZHGSXTJTODF-AQNXPRMDSA-N
• XLogP: -0.33
• TPSA: 154.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5S,8R)-N,N-dimethyl-8-[[(2S)-1-[4-(methylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-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-8-[[(2S)-1-[4-(methylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide (CID 162678567) is (5S,8R)-N,N-dimethyl-8-[[(2S)-1-[4-(methylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-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-8-[[(2S)-1-[4-(methylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-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-8-[[(2S)-1-[4-(methylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide is CNC(=O)CCC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2ccccc2CSC[C@H](C(=O)N(C)C)NC1=O.

What is the InChIKey of (5S,8R)-N,N-dimethyl-8-[[(2S)-1-[4-(methylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide?

The InChIKey is DXVZHGSXTJTODF-AQNXPRMDSA-N. The full InChI is InChI=1S/C26H35N5O7S/c1-27-21(32)10-11-22(33)31-12-6-9-20(31)24(35)28-18-13-38-26(37)17-8-5-4-7-16(17)14-39-15-19(29-23(18)34)25(36)30(2)3/h4-5,7-8,18-20H,6,9-15H2,1-3H3,(H,27,32)(H,28,35)(H,29,34)/t18-,19-,20+/m1/s1.

What are the key properties of (5S,8R)-N,N-dimethyl-8-[[(2S)-1-[4-(methylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide?

(5S,8R)-N,N-dimethyl-8-[[(2S)-1-[4-(methylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide has a molecular weight of 561.66 g/mol, XLogP of -0.33, 6 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-8-[[(2S)-1-[4-(methylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide is sourced from PubChem (CID 162678567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).