(4R,7S,12S)-N-[2-(diethylamino)ethyl]-7-(2-methylpropyl)-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

C29H47N5O5 — CID 155991394

About (4R,7S,12S)-N-[2-(diethylamino)ethyl]-7-(2-methylpropyl)-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

(4R,7S,12S)-N-[2-(diethylamino)ethyl]-7-(2-methylpropyl)-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (PubChem CID 155991394) has the molecular formula C29H47N5O5 and a molecular weight of 545.73 g/mol. Its IUPAC name is (4R,7S,12S)-N-[2-(diethylamino)ethyl]-7-(2-methylpropyl)-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide.

Molecular Properties

• Compound Name: (4R,7S,12S)-N-[2-(diethylamino)ethyl]-7-(2-methylpropyl)-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
• PubChem CID: 155991394
• Molecular Formula: C29H47N5O5
• Molecular Weight: 545.73 g/mol
• Exact Mass: 545.36
• IUPAC Name: (4R,7S,12S)-N-[2-(diethylamino)ethyl]-7-(2-methylpropyl)-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
• SMILES: CCN(CC)CCNC(=O)[C@@H]1CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)COc2ccccc2C(=O)N1
• InChI: InChI=1S/C29H47N5O5/c1-7-34(8-2)16-15-30-28(37)22-13-14-26(35)31-23(17-19(3)4)29(38)33-24(20(5)6)18-39-25-12-10-9-11-21(25)27(36)32-22/h9-12,19-20,22-24H,7-8,13-18H2,1-6H3,(H,30,37)(H,31,35)(H,32,36)(H,33,38)/t22-,23-,24-/m0/s1
• InChIKey: IWSMUJDHTVWRNE-HJOGWXRNSA-N
• XLogP: 2.09
• TPSA: 128.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.73
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R,7S,12S)-N-[2-(diethylamino)ethyl]-7-(2-methylpropyl)-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?

The IUPAC name of (4R,7S,12S)-N-[2-(diethylamino)ethyl]-7-(2-methylpropyl)-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (CID 155991394) is (4R,7S,12S)-N-[2-(diethylamino)ethyl]-7-(2-methylpropyl)-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide.

What is the SMILES notation for (4R,7S,12S)-N-[2-(diethylamino)ethyl]-7-(2-methylpropyl)-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?

The canonical SMILES for (4R,7S,12S)-N-[2-(diethylamino)ethyl]-7-(2-methylpropyl)-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is CCN(CC)CCNC(=O)[C@@H]1CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)COc2ccccc2C(=O)N1.

What is the InChIKey of (4R,7S,12S)-N-[2-(diethylamino)ethyl]-7-(2-methylpropyl)-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?

The InChIKey is IWSMUJDHTVWRNE-HJOGWXRNSA-N. The full InChI is InChI=1S/C29H47N5O5/c1-7-34(8-2)16-15-30-28(37)22-13-14-26(35)31-23(17-19(3)4)29(38)33-24(20(5)6)18-39-25-12-10-9-11-21(25)27(36)32-22/h9-12,19-20,22-24H,7-8,13-18H2,1-6H3,(H,30,37)(H,31,35)(H,32,36)(H,33,38)/t22-,23-,24-/m0/s1.

What are the key properties of (4R,7S,12S)-N-[2-(diethylamino)ethyl]-7-(2-methylpropyl)-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?

(4R,7S,12S)-N-[2-(diethylamino)ethyl]-7-(2-methylpropyl)-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide has a molecular weight of 545.73 g/mol, XLogP of 2.09, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,12S)-N-[2-(diethylamino)ethyl]-7-(2-methylpropyl)-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is sourced from PubChem (CID 155991394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).