(4S)-17-chloro-8-(5-methoxy-1H-indole-3-carbonyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione

C29H35ClN4O5 — CID 110074785

About (4S)-17-chloro-8-(5-methoxy-1H-indole-3-carbonyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione

(4S)-17-chloro-8-(5-methoxy-1H-indole-3-carbonyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (PubChem CID 110074785) has the molecular formula C29H35ClN4O5 and a molecular weight of 555.08 g/mol. Its IUPAC name is (4S)-17-chloro-8-(5-methoxy-1H-indole-3-carbonyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione.

Molecular Properties

• Compound Name: (4S)-17-chloro-8-(5-methoxy-1H-indole-3-carbonyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
• PubChem CID: 110074785
• Molecular Formula: C29H35ClN4O5
• Molecular Weight: 555.08 g/mol
• Exact Mass: 554.23
• IUPAC Name: (4S)-17-chloro-8-(5-methoxy-1H-indole-3-carbonyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
• SMILES: COc1ccc2[nH]cc(C(=O)N3CCCCNC(=O)c4cc(Cl)ccc4OC[C@H](CC(C)C)NC(=O)C3)c2c1
• InChI: InChI=1S/C29H35ClN4O5/c1-18(2)12-20-17-39-26-9-6-19(30)13-23(26)28(36)31-10-4-5-11-34(16-27(35)33-20)29(37)24-15-32-25-8-7-21(38-3)14-22(24)25/h6-9,13-15,18,20,32H,4-5,10-12,16-17H2,1-3H3,(H,31,36)(H,33,35)/t20-/m0/s1
• InChIKey: WXMNYXIHIDXUGX-FQEVSTJZSA-N
• XLogP: 4.41
• TPSA: 112.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.08
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-17-chloro-8-(5-methoxy-1H-indole-3-carbonyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?

The IUPAC name of (4S)-17-chloro-8-(5-methoxy-1H-indole-3-carbonyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (CID 110074785) is (4S)-17-chloro-8-(5-methoxy-1H-indole-3-carbonyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione.

What is the SMILES notation for (4S)-17-chloro-8-(5-methoxy-1H-indole-3-carbonyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?

The canonical SMILES for (4S)-17-chloro-8-(5-methoxy-1H-indole-3-carbonyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is COc1ccc2[nH]cc(C(=O)N3CCCCNC(=O)c4cc(Cl)ccc4OC[C@H](CC(C)C)NC(=O)C3)c2c1.

What is the InChIKey of (4S)-17-chloro-8-(5-methoxy-1H-indole-3-carbonyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?

The InChIKey is WXMNYXIHIDXUGX-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H35ClN4O5/c1-18(2)12-20-17-39-26-9-6-19(30)13-23(26)28(36)31-10-4-5-11-34(16-27(35)33-20)29(37)24-15-32-25-8-7-21(38-3)14-22(24)25/h6-9,13-15,18,20,32H,4-5,10-12,16-17H2,1-3H3,(H,31,36)(H,33,35)/t20-/m0/s1.

What are the key properties of (4S)-17-chloro-8-(5-methoxy-1H-indole-3-carbonyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?

(4S)-17-chloro-8-(5-methoxy-1H-indole-3-carbonyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione has a molecular weight of 555.08 g/mol, XLogP of 4.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-17-chloro-8-(5-methoxy-1H-indole-3-carbonyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is sourced from PubChem (CID 110074785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).