benzyl 2-[[3-[[(9S,12S,15S)-12-cyclohexyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-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]acetate

C46H57N5O10 — CID 10147470

About benzyl 2-[[3-[[(9S,12S,15S)-12-cyclohexyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-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]acetate

benzyl 2-[[3-[[(9S,12S,15S)-12-cyclohexyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-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]acetate (PubChem CID 10147470) has the molecular formula C46H57N5O10 and a molecular weight of 839.99 g/mol. Its IUPAC name is benzyl 2-[[3-[[(9S,12S,15S)-12-cyclohexyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-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]acetate.

Molecular Properties

• Compound Name: benzyl 2-[[3-[[(9S,12S,15S)-12-cyclohexyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-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]acetate
• PubChem CID: 10147470
• Molecular Formula: C46H57N5O10
• Molecular Weight: 839.99 g/mol
• Exact Mass: 839.41
• IUPAC Name: benzyl 2-[[3-[[(9S,12S,15S)-12-cyclohexyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-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]acetate
• SMILES: CCCC(NC(=O)[C@@H]1Cc2cccc(c2)Oc2ccc(cc2)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)OCc1ccccc1
• InChI: InChI=1S/C46H57N5O10/c1-5-13-35(40(53)44(57)47-27-38(52)59-28-30-14-8-6-9-15-30)48-41(54)36-26-31-16-12-19-34(24-31)60-33-22-20-29(21-23-33)25-37(50-45(58)61-46(2,3)4)42(55)51-39(43(56)49-36)32-17-10-7-11-18-32/h6,8-9,12,14-16,19-24,32,35-37,39H,5,7,10-11,13,17-18,25-28H2,1-4H3,(H,47,57)(H,48,54)(H,49,56)(H,50,58)(H,51,55)/t35?,36-,37-,39-/m0/s1
• InChIKey: ZGUSSBRUSUMBRM-HTYICKPKSA-N
• XLogP: 4.73
• TPSA: 207.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	839.99
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[3-[[(9S,12S,15S)-12-cyclohexyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-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]acetate?

The IUPAC name of benzyl 2-[[3-[[(9S,12S,15S)-12-cyclohexyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-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]acetate (CID 10147470) is benzyl 2-[[3-[[(9S,12S,15S)-12-cyclohexyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-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]acetate.

What is the SMILES notation for benzyl 2-[[3-[[(9S,12S,15S)-12-cyclohexyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-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]acetate?

The canonical SMILES for benzyl 2-[[3-[[(9S,12S,15S)-12-cyclohexyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-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]acetate is CCCC(NC(=O)[C@@H]1Cc2cccc(c2)Oc2ccc(cc2)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)OCc1ccccc1.

What is the InChIKey of benzyl 2-[[3-[[(9S,12S,15S)-12-cyclohexyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-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]acetate?

The InChIKey is ZGUSSBRUSUMBRM-HTYICKPKSA-N. The full InChI is InChI=1S/C46H57N5O10/c1-5-13-35(40(53)44(57)47-27-38(52)59-28-30-14-8-6-9-15-30)48-41(54)36-26-31-16-12-19-34(24-31)60-33-22-20-29(21-23-33)25-37(50-45(58)61-46(2,3)4)42(55)51-39(43(56)49-36)32-17-10-7-11-18-32/h6,8-9,12,14-16,19-24,32,35-37,39H,5,7,10-11,13,17-18,25-28H2,1-4H3,(H,47,57)(H,48,54)(H,49,56)(H,50,58)(H,51,55)/t35?,36-,37-,39-/m0/s1.

What are the key properties of benzyl 2-[[3-[[(9S,12S,15S)-12-cyclohexyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-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]acetate?

benzyl 2-[[3-[[(9S,12S,15S)-12-cyclohexyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-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]acetate has a molecular weight of 839.99 g/mol, XLogP of 4.73, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[3-[[(9S,12S,15S)-12-cyclohexyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-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]acetate is sourced from PubChem (CID 10147470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).