2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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

C32H44N4O9 — CID 11512904

IUPAC2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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)OCCCO2)C(=O)C(=O)NCC(=O)O
InChIInChI=1S/C32H44N4O9/c1-2-8-24(29(40)31(42)33-18-27(38)39)34-30(41)25-17-23-19-36(25)32(43)28(21-10-4-3-5-11-21)35-26(37)16-20-9-6-12-22(15-20)44-13-7-14-45-23/h6,9,12,15,21,23-25,28H,2-5,7-8,10-11,13-14,16-19H2,1H3,(H,33,42)(H,34,41)(H,35,37)(H,38,39)/t23-,24?,25+,28+/m1/s1
InChIKeyRNFQOFNPWITQST-UGUJXKDMSA-N
MW628.72 g/mol
LogP1.12
Rot. Bonds9

About 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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-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 11512904) has the molecular formula C32H44N4O9 and a molecular weight of 628.72 g/mol. Its IUPAC name is 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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-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 CID11512904
Molecular FormulaC32H44N4O9
Molecular Weight628.72 g/mol
Exact Mass628.31
IUPAC Name2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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)OCCCO2)C(=O)C(=O)NCC(=O)O
InChIInChI=1S/C32H44N4O9/c1-2-8-24(29(40)31(42)33-18-27(38)39)34-30(41)25-17-23-19-36(25)32(43)28(21-10-4-3-5-11-21)35-26(37)16-20-9-6-12-22(15-20)44-13-7-14-45-23/h6,9,12,15,21,23-25,28H,2-5,7-8,10-11,13-14,16-19H2,1H3,(H,33,42)(H,34,41)(H,35,37)(H,38,39)/t23-,24?,25+,28+/m1/s1
InChIKeyRNFQOFNPWITQST-UGUJXKDMSA-N
XLogP1.12
TPSA180.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.72
LogP ≤ 51.12
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-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-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-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 11512904) is 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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-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-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)OCCCO2)C(=O)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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 RNFQOFNPWITQST-UGUJXKDMSA-N. The full InChI is InChI=1S/C32H44N4O9/c1-2-8-24(29(40)31(42)33-18-27(38)39)34-30(41)25-17-23-19-36(25)32(43)28(21-10-4-3-5-11-21)35-26(37)16-20-9-6-12-22(15-20)44-13-7-14-45-23/h6,9,12,15,21,23-25,28H,2-5,7-8,10-11,13-14,16-19H2,1H3,(H,33,42)(H,34,41)(H,35,37)(H,38,39)/t23-,24?,25+,28+/m1/s1.
What are the key properties of 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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-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 628.72 g/mol, XLogP of 1.12, 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-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 11512904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).