(7R,9S,12S)-12-cyclopentyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide

C34H48N4O7 — CID 59906939

About (7R,9S,12S)-12-cyclopentyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide

(7R,9S,12S)-12-cyclopentyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide (PubChem CID 59906939) has the molecular formula C34H48N4O7 and a molecular weight of 624.78 g/mol. Its IUPAC name is (7R,9S,12S)-12-cyclopentyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide.

Molecular Properties

• Compound Name: (7R,9S,12S)-12-cyclopentyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide
• PubChem CID: 59906939
• Molecular Formula: C34H48N4O7
• Molecular Weight: 624.78 g/mol
• Exact Mass: 624.35
• IUPAC Name: (7R,9S,12S)-12-cyclopentyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2
• InChI: InChI=1S/C34H48N4O7/c1-5-10-26(30(40)32(42)35-16-6-2)36-31(41)27-20-25-21-38(27)33(43)29(23-12-7-8-13-23)37-28(39)19-22-11-9-14-24(18-22)44-17-15-34(3,4)45-25/h6,9,11,14,18,23,25-27,29H,2,5,7-8,10,12-13,15-17,19-21H2,1,3-4H3,(H,35,42)(H,36,41)(H,37,39)/t25-,26?,27+,29+/m1/s1
• InChIKey: DABJFUJRRYABGU-KFYVJBMYSA-N
• XLogP: 2.61
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.78
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R,9S,12S)-12-cyclopentyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide?

The IUPAC name of (7R,9S,12S)-12-cyclopentyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide (CID 59906939) is (7R,9S,12S)-12-cyclopentyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide.

What is the SMILES notation for (7R,9S,12S)-12-cyclopentyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide?

The canonical SMILES for (7R,9S,12S)-12-cyclopentyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2.

What is the InChIKey of (7R,9S,12S)-12-cyclopentyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide?

The InChIKey is DABJFUJRRYABGU-KFYVJBMYSA-N. The full InChI is InChI=1S/C34H48N4O7/c1-5-10-26(30(40)32(42)35-16-6-2)36-31(41)27-20-25-21-38(27)33(43)29(23-12-7-8-13-23)37-28(39)19-22-11-9-14-24(18-22)44-17-15-34(3,4)45-25/h6,9,11,14,18,23,25-27,29H,2,5,7-8,10,12-13,15-17,19-21H2,1,3-4H3,(H,35,42)(H,36,41)(H,37,39)/t25-,26?,27+,29+/m1/s1.

What are the key properties of (7R,9S,12S)-12-cyclopentyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide?

(7R,9S,12S)-12-cyclopentyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide has a molecular weight of 624.78 g/mol, XLogP of 2.61, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,9S,12S)-12-cyclopentyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide is sourced from PubChem (CID 59906939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).