2-[[3-[[(9S,12S)-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid

C34H42N4O8 — CID 10211474

About 2-[[3-[[(9S,12S)-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid

2-[[3-[[(9S,12S)-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid (PubChem CID 10211474) has the molecular formula C34H42N4O8 and a molecular weight of 634.73 g/mol. Its IUPAC name is 2-[[3-[[(9S,12S)-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-[[(9S,12S)-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid
• PubChem CID: 10211474
• Molecular Formula: C34H42N4O8
• Molecular Weight: 634.73 g/mol
• Exact Mass: 634.30
• IUPAC Name: 2-[[3-[[(9S,12S)-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid
• SMILES: CCCC(NC(=O)[C@@H]1Cc2cccc(c2)Oc2ccc(cc2)CCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)O
• InChI: InChI=1S/C34H42N4O8/c1-2-7-26(31(42)34(45)35-20-29(40)41)36-32(43)27-19-22-8-6-11-25(18-22)46-24-15-12-21(13-16-24)14-17-28(39)38-30(33(44)37-27)23-9-4-3-5-10-23/h6,8,11-13,15-16,18,23,26-27,30H,2-5,7,9-10,14,17,19-20H2,1H3,(H,35,45)(H,36,43)(H,37,44)(H,38,39)(H,40,41)/t26?,27-,30-/m0/s1
• InChIKey: XVHACXPKULQSKY-GEULSNLOSA-N
• XLogP: 2.57
• TPSA: 180.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(9S,12S)-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid?

The IUPAC name of 2-[[3-[[(9S,12S)-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid (CID 10211474) is 2-[[3-[[(9S,12S)-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[3-[[(9S,12S)-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid?

The canonical SMILES for 2-[[3-[[(9S,12S)-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid is CCCC(NC(=O)[C@@H]1Cc2cccc(c2)Oc2ccc(cc2)CCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[3-[[(9S,12S)-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid?

The InChIKey is XVHACXPKULQSKY-GEULSNLOSA-N. The full InChI is InChI=1S/C34H42N4O8/c1-2-7-26(31(42)34(45)35-20-29(40)41)36-32(43)27-19-22-8-6-11-25(18-22)46-24-15-12-21(13-16-24)14-17-28(39)38-30(33(44)37-27)23-9-4-3-5-10-23/h6,8,11-13,15-16,18,23,26-27,30H,2-5,7,9-10,14,17,19-20H2,1H3,(H,35,45)(H,36,43)(H,37,44)(H,38,39)(H,40,41)/t26?,27-,30-/m0/s1.

What are the key properties of 2-[[3-[[(9S,12S)-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid?

2-[[3-[[(9S,12S)-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid has a molecular weight of 634.73 g/mol, XLogP of 2.57, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[(9S,12S)-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid is sourced from PubChem (CID 10211474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).