(4S)-17-chloro-8-[2-[cyclopentyl(methyl)amino]acetyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione

C26H39ClN4O4 — CID 133067334

About (4S)-17-chloro-8-[2-[cyclopentyl(methyl)amino]acetyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione

(4S)-17-chloro-8-[2-[cyclopentyl(methyl)amino]acetyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (PubChem CID 133067334) has the molecular formula C26H39ClN4O4 and a molecular weight of 507.08 g/mol. Its IUPAC name is (4S)-17-chloro-8-[2-[cyclopentyl(methyl)amino]acetyl]-4-propan-2-yl-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-[2-[cyclopentyl(methyl)amino]acetyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
• PubChem CID: 133067334
• Molecular Formula: C26H39ClN4O4
• Molecular Weight: 507.08 g/mol
• Exact Mass: 506.27
• IUPAC Name: (4S)-17-chloro-8-[2-[cyclopentyl(methyl)amino]acetyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
• SMILES: CC(C)[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CN(C)C2CCCC2)CC(=O)N1
• InChI: InChI=1S/C26H39ClN4O4/c1-18(2)22-17-35-23-11-10-19(27)14-21(23)26(34)28-12-6-7-13-31(15-24(32)29-22)25(33)16-30(3)20-8-4-5-9-20/h10-11,14,18,20,22H,4-9,12-13,15-17H2,1-3H3,(H,28,34)(H,29,32)/t22-/m1/s1
• InChIKey: OUFHKBCBKBVSOA-JOCHJYFZSA-N
• XLogP: 3.09
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.08
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-17-chloro-8-[2-[cyclopentyl(methyl)amino]acetyl]-4-propan-2-yl-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-[2-[cyclopentyl(methyl)amino]acetyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (CID 133067334) is (4S)-17-chloro-8-[2-[cyclopentyl(methyl)amino]acetyl]-4-propan-2-yl-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-[2-[cyclopentyl(methyl)amino]acetyl]-4-propan-2-yl-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-[2-[cyclopentyl(methyl)amino]acetyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is CC(C)[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CN(C)C2CCCC2)CC(=O)N1.

What is the InChIKey of (4S)-17-chloro-8-[2-[cyclopentyl(methyl)amino]acetyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?

The InChIKey is OUFHKBCBKBVSOA-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H39ClN4O4/c1-18(2)22-17-35-23-11-10-19(27)14-21(23)26(34)28-12-6-7-13-31(15-24(32)29-22)25(33)16-30(3)20-8-4-5-9-20/h10-11,14,18,20,22H,4-9,12-13,15-17H2,1-3H3,(H,28,34)(H,29,32)/t22-/m1/s1.

What are the key properties of (4S)-17-chloro-8-[2-[cyclopentyl(methyl)amino]acetyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?

(4S)-17-chloro-8-[2-[cyclopentyl(methyl)amino]acetyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione has a molecular weight of 507.08 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-17-chloro-8-[2-[cyclopentyl(methyl)amino]acetyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is sourced from PubChem (CID 133067334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).