2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid

C34H48N4O9 — CID 11563712

IUPAC2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid
SMILESCCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)O
InChIInChI=1S/C34H48N4O9/c1-4-9-25(30(42)32(44)35-19-28(40)41)36-31(43)26-18-24-20-38(26)33(45)29(22-11-6-5-7-12-22)37-27(39)17-21-10-8-13-23(16-21)46-15-14-34(2,3)47-24/h8,10,13,16,22,24-26,29H,4-7,9,11-12,14-15,17-20H2,1-3H3,(H,35,44)(H,36,43)(H,37,39)(H,40,41)/t24-,25?,26+,29+/m1/s1
InChIKeyRHMKKGGJMOZLFP-CLBFAXSBSA-N
MW656.78 g/mol
LogP1.90
Rot. Bonds9

About 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid

2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid (PubChem CID 11563712) has the molecular formula C34H48N4O9 and a molecular weight of 656.78 g/mol. Its IUPAC name is 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid
PubChem CID11563712
Molecular FormulaC34H48N4O9
Molecular Weight656.78 g/mol
Exact Mass656.34
IUPAC Name2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid
SMILESCCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)O
InChIInChI=1S/C34H48N4O9/c1-4-9-25(30(42)32(44)35-19-28(40)41)36-31(43)26-18-24-20-38(26)33(45)29(22-11-6-5-7-12-22)37-27(39)17-21-10-8-13-23(16-21)46-15-14-34(2,3)47-24/h8,10,13,16,22,24-26,29H,4-7,9,11-12,14-15,17-20H2,1-3H3,(H,35,44)(H,36,43)(H,37,39)(H,40,41)/t24-,25?,26+,29+/m1/s1
InChIKeyRHMKKGGJMOZLFP-CLBFAXSBSA-N
XLogP1.90
TPSA180.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.78
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid?
The IUPAC name of 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid (CID 11563712) is 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid?
The canonical SMILES for 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid is CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid?
The InChIKey is RHMKKGGJMOZLFP-CLBFAXSBSA-N. The full InChI is InChI=1S/C34H48N4O9/c1-4-9-25(30(42)32(44)35-19-28(40)41)36-31(43)26-18-24-20-38(26)33(45)29(22-11-6-5-7-12-22)37-27(39)17-21-10-8-13-23(16-21)46-15-14-34(2,3)47-24/h8,10,13,16,22,24-26,29H,4-7,9,11-12,14-15,17-20H2,1-3H3,(H,35,44)(H,36,43)(H,37,39)(H,40,41)/t24-,25?,26+,29+/m1/s1.
What are the key properties of 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid?
2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid has a molecular weight of 656.78 g/mol, XLogP of 1.90, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid is sourced from PubChem (CID 11563712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).