tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-5-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate;2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetic acid

C70H80N10O11 — CID 161361955

About tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-5-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate;2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetic acid

tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-5-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate;2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetic acid (PubChem CID 161361955) has the molecular formula C70H80N10O11 and a molecular weight of 1237.47 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-5-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate;2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetic acid.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-5-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate;2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetic acid
• PubChem CID: 161361955
• Molecular Formula: C70H80N10O11
• Molecular Weight: 1237.47 g/mol
• Exact Mass: 1236.60
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-5-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate;2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](CN1C(=O)[C@@H]2C[C@H]1CN2)C(=O)N1CCC[C@H]1C#N.CC(C)(C)OC(=O)N[C@@H](CN1C(=O)[C@@H]2C[C@H]1CN2C(=O)CC1c2ccccc2C=Cc2ccccc21)C(=O)N1CCC[C@H]1C#N.O=C(O)CC1c2ccccc2C=Cc2ccccc21
• InChI: InChI=1S/C35H39N5O5.C18H27N5O4.C17H14O2/c1-35(2,3)45-34(44)37-29(32(42)38-16-8-11-24(38)19-36)21-39-25-17-30(33(39)43)40(20-25)31(41)18-28-26-12-6-4-9-22(26)14-15-23-10-5-7-13-27(23)28;1-18(2,3)27-17(26)21-14(16(25)22-6-4-5-11(22)8-19)10-23-12-7-13(15(23)24)20-9-12;18-17(19)11-16-14-7-3-1-5-12(14)9-10-13-6-2-4-8-15(13)16/h4-7,9-10,12-15,24-25,28-30H,8,11,16-18,20-21H2,1-3H3,(H,37,44);11-14,20H,4-7,9-10H2,1-3H3,(H,21,26);1-10,16H,11H2,(H,18,19)/t24-,25-,29-,30-;11-,12-,13-,14-;/m00./s1
• InChIKey: VPHKGCYCMIDHHP-ZWMODFHLSA-N
• XLogP: 7.66
• TPSA: 275.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1237.47
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-5-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate;2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetic acid?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-5-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate;2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetic acid (CID 161361955) is tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-5-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate;2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetic acid.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-5-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate;2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetic acid?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-5-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate;2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetic acid is CC(C)(C)OC(=O)N[C@@H](CN1C(=O)[C@@H]2C[C@H]1CN2)C(=O)N1CCC[C@H]1C#N.CC(C)(C)OC(=O)N[C@@H](CN1C(=O)[C@@H]2C[C@H]1CN2C(=O)CC1c2ccccc2C=Cc2ccccc21)C(=O)N1CCC[C@H]1C#N.O=C(O)CC1c2ccccc2C=Cc2ccccc21.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-5-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate;2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetic acid?

The InChIKey is VPHKGCYCMIDHHP-ZWMODFHLSA-N. The full InChI is InChI=1S/C35H39N5O5.C18H27N5O4.C17H14O2/c1-35(2,3)45-34(44)37-29(32(42)38-16-8-11-24(38)19-36)21-39-25-17-30(33(39)43)40(20-25)31(41)18-28-26-12-6-4-9-22(26)14-15-23-10-5-7-13-27(23)28;1-18(2,3)27-17(26)21-14(16(25)22-6-4-5-11(22)8-19)10-23-12-7-13(15(23)24)20-9-12;18-17(19)11-16-14-7-3-1-5-12(14)9-10-13-6-2-4-8-15(13)16/h4-7,9-10,12-15,24-25,28-30H,8,11,16-18,20-21H2,1-3H3,(H,37,44);11-14,20H,4-7,9-10H2,1-3H3,(H,21,26);1-10,16H,11H2,(H,18,19)/t24-,25-,29-,30-;11-,12-,13-,14-;/m00./s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-5-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate;2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetic acid?

tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-5-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate;2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetic acid has a molecular weight of 1237.47 g/mol, XLogP of 7.66, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-5-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate;2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)acetic acid is sourced from PubChem (CID 161361955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).