(2R)-6-amino-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]hexanoic acid;tert-butyl (2R)-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C61H94N6O14 — CID 162021856

About (2R)-6-amino-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]hexanoic acid;tert-butyl (2R)-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

(2R)-6-amino-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]hexanoic acid;tert-butyl (2R)-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 162021856) has the molecular formula C61H94N6O14 and a molecular weight of 1135.45 g/mol. Its IUPAC name is (2R)-6-amino-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]hexanoic acid;tert-butyl (2R)-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

• Compound Name: (2R)-6-amino-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]hexanoic acid;tert-butyl (2R)-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• PubChem CID: 162021856
• Molecular Formula: C61H94N6O14
• Molecular Weight: 1135.45 g/mol
• Exact Mass: 1134.68
• IUPAC Name: (2R)-6-amino-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]hexanoic acid;tert-butyl (2R)-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• SMILES: CC(C)[C@H]1COCCC(=O)Nc2ccc(cc2)C[C@@H](CC(=O)C[C@@H](CCCCN)C(=O)O)C(=O)N1.CC(C)[C@H]1COCCC(=O)Nc2ccc(cc2)C[C@@H](CC(=O)C[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)N1
• InChI: InChI=1S/C35H55N3O8.C26H39N3O6/c1-23(2)29-22-44-18-16-30(40)37-27-14-12-24(13-15-27)19-26(31(41)38-29)21-28(39)20-25(32(42)45-34(3,4)5)11-9-10-17-36-33(43)46-35(6,7)8;1-17(2)23-16-35-12-10-24(31)28-21-8-6-18(7-9-21)13-20(25(32)29-23)15-22(30)14-19(26(33)34)5-3-4-11-27/h12-15,23,25-26,29H,9-11,16-22H2,1-8H3,(H,36,43)(H,37,40)(H,38,41);6-9,17,19-20,23H,3-5,10-16,27H2,1-2H3,(H,28,31)(H,29,32)(H,33,34)/t25-,26+,29-;19-,20+,23-/m11/s1
• InChIKey: YUVSPNQOCKGMJX-OTEACWCVSA-N
• XLogP: 7.87
• TPSA: 296.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1135.45
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]hexanoic acid;tert-butyl (2R)-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The IUPAC name of (2R)-6-amino-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]hexanoic acid;tert-butyl (2R)-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 162021856) is (2R)-6-amino-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]hexanoic acid;tert-butyl (2R)-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

What is the SMILES notation for (2R)-6-amino-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]hexanoic acid;tert-butyl (2R)-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The canonical SMILES for (2R)-6-amino-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]hexanoic acid;tert-butyl (2R)-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CC(C)[C@H]1COCCC(=O)Nc2ccc(cc2)C[C@@H](CC(=O)C[C@@H](CCCCN)C(=O)O)C(=O)N1.CC(C)[C@H]1COCCC(=O)Nc2ccc(cc2)C[C@@H](CC(=O)C[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)N1.

What is the InChIKey of (2R)-6-amino-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]hexanoic acid;tert-butyl (2R)-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The InChIKey is YUVSPNQOCKGMJX-OTEACWCVSA-N. The full InChI is InChI=1S/C35H55N3O8.C26H39N3O6/c1-23(2)29-22-44-18-16-30(40)37-27-14-12-24(13-15-27)19-26(31(41)38-29)21-28(39)20-25(32(42)45-34(3,4)5)11-9-10-17-36-33(43)46-35(6,7)8;1-17(2)23-16-35-12-10-24(31)28-21-8-6-18(7-9-21)13-20(25(32)29-23)15-22(30)14-19(26(33)34)5-3-4-11-27/h12-15,23,25-26,29H,9-11,16-22H2,1-8H3,(H,36,43)(H,37,40)(H,38,41);6-9,17,19-20,23H,3-5,10-16,27H2,1-2H3,(H,28,31)(H,29,32)(H,33,34)/t25-,26+,29-;19-,20+,23-/m11/s1.

What are the key properties of (2R)-6-amino-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]hexanoic acid;tert-butyl (2R)-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

(2R)-6-amino-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]hexanoic acid;tert-butyl (2R)-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 1135.45 g/mol, XLogP of 7.87, 21 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-amino-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]hexanoic acid;tert-butyl (2R)-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 162021856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).