tert-butyl N-[(2S)-1-[(5S,8S)-8-(5-amino-4-oxobicyclo[5.2.0]non-5-ene-3-carbonyl)-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C30H45N3O5 — CID 118074944

About tert-butyl N-[(2S)-1-[(5S,8S)-8-(5-amino-4-oxobicyclo[5.2.0]non-5-ene-3-carbonyl)-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(5S,8S)-8-(5-amino-4-oxobicyclo[5.2.0]non-5-ene-3-carbonyl)-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 118074944) has the molecular formula C30H45N3O5 and a molecular weight of 527.71 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(5S,8S)-8-(5-amino-4-oxobicyclo[5.2.0]non-5-ene-3-carbonyl)-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(5S,8S)-8-(5-amino-4-oxobicyclo[5.2.0]non-5-ene-3-carbonyl)-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 118074944
• Molecular Formula: C30H45N3O5
• Molecular Weight: 527.71 g/mol
• Exact Mass: 527.34
• IUPAC Name: tert-butyl N-[(2S)-1-[(5S,8S)-8-(5-amino-4-oxobicyclo[5.2.0]non-5-ene-3-carbonyl)-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)C1CC3CCC3C=C(N)C1=O)CC21CCC1)C(C)(C)C
• InChI: InChI=1S/C30H45N3O5/c1-27(2,3)24(32-26(37)38-28(4,5)6)25(36)33-16-30(15-29(30)10-7-11-29)14-21(33)23(35)19-12-17-8-9-18(17)13-20(31)22(19)34/h13,17-19,21,24H,7-12,14-16,31H2,1-6H3,(H,32,37)/t17?,18?,19?,21-,24+,30-/m0/s1
• InChIKey: HZUWZOLUANKNRP-SNSOSFEDSA-N
• XLogP: 4.11
• TPSA: 118.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.71
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(5S,8S)-8-(5-amino-4-oxobicyclo[5.2.0]non-5-ene-3-carbonyl)-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(5S,8S)-8-(5-amino-4-oxobicyclo[5.2.0]non-5-ene-3-carbonyl)-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 118074944) is tert-butyl N-[(2S)-1-[(5S,8S)-8-(5-amino-4-oxobicyclo[5.2.0]non-5-ene-3-carbonyl)-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(5S,8S)-8-(5-amino-4-oxobicyclo[5.2.0]non-5-ene-3-carbonyl)-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(5S,8S)-8-(5-amino-4-oxobicyclo[5.2.0]non-5-ene-3-carbonyl)-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)C1CC3CCC3C=C(N)C1=O)CC21CCC1)C(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[(5S,8S)-8-(5-amino-4-oxobicyclo[5.2.0]non-5-ene-3-carbonyl)-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is HZUWZOLUANKNRP-SNSOSFEDSA-N. The full InChI is InChI=1S/C30H45N3O5/c1-27(2,3)24(32-26(37)38-28(4,5)6)25(36)33-16-30(15-29(30)10-7-11-29)14-21(33)23(35)19-12-17-8-9-18(17)13-20(31)22(19)34/h13,17-19,21,24H,7-12,14-16,31H2,1-6H3,(H,32,37)/t17?,18?,19?,21-,24+,30-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(5S,8S)-8-(5-amino-4-oxobicyclo[5.2.0]non-5-ene-3-carbonyl)-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(5S,8S)-8-(5-amino-4-oxobicyclo[5.2.0]non-5-ene-3-carbonyl)-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 527.71 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(5S,8S)-8-(5-amino-4-oxobicyclo[5.2.0]non-5-ene-3-carbonyl)-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 118074944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).