1-[2-[(4S)-17-chloro-6,14-dioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-trien-8-yl]-2-oxoethyl]piperidine-4-carboxamide

C26H38ClN5O5 — CID 133065733

About 1-[2-[(4S)-17-chloro-6,14-dioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-trien-8-yl]-2-oxoethyl]piperidine-4-carboxamide

1-[2-[(4S)-17-chloro-6,14-dioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-trien-8-yl]-2-oxoethyl]piperidine-4-carboxamide (PubChem CID 133065733) has the molecular formula C26H38ClN5O5 and a molecular weight of 536.07 g/mol. Its IUPAC name is 1-[2-[(4S)-17-chloro-6,14-dioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-trien-8-yl]-2-oxoethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(4S)-17-chloro-6,14-dioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-trien-8-yl]-2-oxoethyl]piperidine-4-carboxamide
• PubChem CID: 133065733
• Molecular Formula: C26H38ClN5O5
• Molecular Weight: 536.07 g/mol
• Exact Mass: 535.26
• IUPAC Name: 1-[2-[(4S)-17-chloro-6,14-dioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-trien-8-yl]-2-oxoethyl]piperidine-4-carboxamide
• SMILES: CC(C)[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CN2CCC(C(N)=O)CC2)CC(=O)N1
• InChI: InChI=1S/C26H38ClN5O5/c1-17(2)21-16-37-22-6-5-19(27)13-20(22)26(36)29-9-3-4-10-32(14-23(33)30-21)24(34)15-31-11-7-18(8-12-31)25(28)35/h5-6,13,17-18,21H,3-4,7-12,14-16H2,1-2H3,(H2,28,35)(H,29,36)(H,30,33)/t21-/m1/s1
• InChIKey: XMHIMLUMNVNDLJ-OAQYLSRUSA-N
• XLogP: 1.41
• TPSA: 134.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.07
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4S)-17-chloro-6,14-dioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-trien-8-yl]-2-oxoethyl]piperidine-4-carboxamide?

The IUPAC name of 1-[2-[(4S)-17-chloro-6,14-dioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-trien-8-yl]-2-oxoethyl]piperidine-4-carboxamide (CID 133065733) is 1-[2-[(4S)-17-chloro-6,14-dioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-trien-8-yl]-2-oxoethyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[2-[(4S)-17-chloro-6,14-dioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-trien-8-yl]-2-oxoethyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[2-[(4S)-17-chloro-6,14-dioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-trien-8-yl]-2-oxoethyl]piperidine-4-carboxamide is CC(C)[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CN2CCC(C(N)=O)CC2)CC(=O)N1.

What is the InChIKey of 1-[2-[(4S)-17-chloro-6,14-dioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-trien-8-yl]-2-oxoethyl]piperidine-4-carboxamide?

The InChIKey is XMHIMLUMNVNDLJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H38ClN5O5/c1-17(2)21-16-37-22-6-5-19(27)13-20(22)26(36)29-9-3-4-10-32(14-23(33)30-21)24(34)15-31-11-7-18(8-12-31)25(28)35/h5-6,13,17-18,21H,3-4,7-12,14-16H2,1-2H3,(H2,28,35)(H,29,36)(H,30,33)/t21-/m1/s1.

What are the key properties of 1-[2-[(4S)-17-chloro-6,14-dioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-trien-8-yl]-2-oxoethyl]piperidine-4-carboxamide?

1-[2-[(4S)-17-chloro-6,14-dioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-trien-8-yl]-2-oxoethyl]piperidine-4-carboxamide has a molecular weight of 536.07 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4S)-17-chloro-6,14-dioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-trien-8-yl]-2-oxoethyl]piperidine-4-carboxamide is sourced from PubChem (CID 133065733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).