tert-butyl (2S)-2-[[(1S)-1-cyclopentyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoate

C34H55N5O7 — CID 58845914

About tert-butyl (2S)-2-[[(1S)-1-cyclopentyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoate

tert-butyl (2S)-2-[[(1S)-1-cyclopentyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoate (PubChem CID 58845914) has the molecular formula C34H55N5O7 and a molecular weight of 645.84 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(1S)-1-cyclopentyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(1S)-1-cyclopentyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoate
• PubChem CID: 58845914
• Molecular Formula: C34H55N5O7
• Molecular Weight: 645.84 g/mol
• Exact Mass: 645.41
• IUPAC Name: tert-butyl (2S)-2-[[(1S)-1-cyclopentyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoate
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C1CCCC1)C2(C)C
• InChI: InChI=1S/C34H55N5O7/c1-10-14-22(27(40)29(42)35-17-11-2)36-28(41)26-23-21(34(23,8)9)18-39(26)30(43)25(20-15-12-13-16-20)38-32(45)37-24(19(3)4)31(44)46-33(5,6)7/h11,19-26H,2,10,12-18H2,1,3-9H3,(H,35,42)(H,36,41)(H2,37,38,45)/t21-,22?,23-,24-,25-,26-/m0/s1
• InChIKey: IETJIUJKUQZLOS-GKKNOIAZSA-N
• XLogP: 2.85
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.84
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	4
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 (2S)-2-[[(1S)-1-cyclopentyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoate?

The IUPAC name of tert-butyl (2S)-2-[[(1S)-1-cyclopentyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoate (CID 58845914) is tert-butyl (2S)-2-[[(1S)-1-cyclopentyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[(1S)-1-cyclopentyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoate?

The canonical SMILES for tert-butyl (2S)-2-[[(1S)-1-cyclopentyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoate is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C1CCCC1)C2(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[(1S)-1-cyclopentyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoate?

The InChIKey is IETJIUJKUQZLOS-GKKNOIAZSA-N. The full InChI is InChI=1S/C34H55N5O7/c1-10-14-22(27(40)29(42)35-17-11-2)36-28(41)26-23-21(34(23,8)9)18-39(26)30(43)25(20-15-12-13-16-20)38-32(45)37-24(19(3)4)31(44)46-33(5,6)7/h11,19-26H,2,10,12-18H2,1,3-9H3,(H,35,42)(H,36,41)(H2,37,38,45)/t21-,22?,23-,24-,25-,26-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[(1S)-1-cyclopentyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoate?

tert-butyl (2S)-2-[[(1S)-1-cyclopentyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoate has a molecular weight of 645.84 g/mol, XLogP of 2.85, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(1S)-1-cyclopentyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 58845914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).