(2S,11S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

C29H32N4O4S — CID 93472923

About (2S,11S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

(2S,11S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide (PubChem CID 93472923) has the molecular formula C29H32N4O4S and a molecular weight of 532.67 g/mol. Its IUPAC name is (2S,11S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide.

Molecular Properties

• Compound Name: (2S,11S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
• PubChem CID: 93472923
• Molecular Formula: C29H32N4O4S
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.21
• IUPAC Name: (2S,11S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
• SMILES: CSCC[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21)C(=O)NC[C@@H]1CCCO1
• InChI: InChI=1S/C29H32N4O4S/c1-38-14-12-23(27(34)30-16-17-7-6-13-37-17)32-28(35)24-15-21-18-8-4-5-11-22(18)31-25(21)26-19-9-2-3-10-20(19)29(36)33(24)26/h2-5,8-11,17,23-24,26,31H,6-7,12-16H2,1H3,(H,30,34)(H,32,35)/t17-,23-,24-,26-/m0/s1
• InChIKey: VFAWLHPUAWSITG-WRSRFLKKSA-N
• XLogP: 3.17
• TPSA: 103.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,11S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?

The IUPAC name of (2S,11S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide (CID 93472923) is (2S,11S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide.

What is the SMILES notation for (2S,11S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?

The canonical SMILES for (2S,11S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide is CSCC[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21)C(=O)NC[C@@H]1CCCO1.

What is the InChIKey of (2S,11S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?

The InChIKey is VFAWLHPUAWSITG-WRSRFLKKSA-N. The full InChI is InChI=1S/C29H32N4O4S/c1-38-14-12-23(27(34)30-16-17-7-6-13-37-17)32-28(35)24-15-21-18-8-4-5-11-22(18)31-25(21)26-19-9-2-3-10-20(19)29(36)33(24)26/h2-5,8-11,17,23-24,26,31H,6-7,12-16H2,1H3,(H,30,34)(H,32,35)/t17-,23-,24-,26-/m0/s1.

What are the key properties of (2S,11S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?

(2S,11S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide has a molecular weight of 532.67 g/mol, XLogP of 3.17, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,11S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide is sourced from PubChem (CID 93472923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).