tert-butyl N-[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutyl]carbamate

C35H58N6O7 — CID 58821483

About tert-butyl N-[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutyl]carbamate

tert-butyl N-[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutyl]carbamate (PubChem CID 58821483) has the molecular formula C35H58N6O7 and a molecular weight of 674.88 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutyl]carbamate
• PubChem CID: 58821483
• Molecular Formula: C35H58N6O7
• Molecular Weight: 674.88 g/mol
• Exact Mass: 674.44
• IUPAC Name: tert-butyl N-[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutyl]carbamate
• SMILES: C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CNC(=O)OC(C)(C)C)C(C)C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C35H58N6O7/c1-12-15-36-29(44)26(42)22(16-20-13-14-20)38-28(43)25-24-21(35(24,10)11)18-41(25)30(45)27(33(4,5)6)40-31(46)39-23(19(2)3)17-37-32(47)48-34(7,8)9/h12,19-25,27H,1,13-18H2,2-11H3,(H,36,44)(H,37,47)(H,38,43)(H2,39,40,46)/t21-,22?,23+,24-,25-,27+/m0/s1
• InChIKey: KKLNROLHRRYJDI-QJAMBONQSA-N
• XLogP: 2.89
• TPSA: 175.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.88
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutyl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutyl]carbamate (CID 58821483) is tert-butyl N-[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutyl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutyl]carbamate is C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CNC(=O)OC(C)(C)C)C(C)C)C(C)(C)C)C2(C)C.

What is the InChIKey of tert-butyl N-[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutyl]carbamate?

The InChIKey is KKLNROLHRRYJDI-QJAMBONQSA-N. The full InChI is InChI=1S/C35H58N6O7/c1-12-15-36-29(44)26(42)22(16-20-13-14-20)38-28(43)25-24-21(35(24,10)11)18-41(25)30(45)27(33(4,5)6)40-31(46)39-23(19(2)3)17-37-32(47)48-34(7,8)9/h12,19-25,27H,1,13-18H2,2-11H3,(H,36,44)(H,37,47)(H,38,43)(H2,39,40,46)/t21-,22?,23+,24-,25-,27+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutyl]carbamate?

tert-butyl N-[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutyl]carbamate has a molecular weight of 674.88 g/mol, XLogP of 2.89, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutyl]carbamate is sourced from PubChem (CID 58821483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).