cyclopropylmethyl (2S)-2-cyclopropyl-2-[[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate

C33H51N5O7 — CID 58846097

About cyclopropylmethyl (2S)-2-cyclopropyl-2-[[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate

cyclopropylmethyl (2S)-2-cyclopropyl-2-[[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate (PubChem CID 58846097) has the molecular formula C33H51N5O7 and a molecular weight of 629.80 g/mol. Its IUPAC name is cyclopropylmethyl (2S)-2-cyclopropyl-2-[[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate.

Molecular Properties

• Compound Name: cyclopropylmethyl (2S)-2-cyclopropyl-2-[[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
• PubChem CID: 58846097
• Molecular Formula: C33H51N5O7
• Molecular Weight: 629.80 g/mol
• Exact Mass: 629.38
• IUPAC Name: cyclopropylmethyl (2S)-2-cyclopropyl-2-[[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
• 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)OCC1CC1)C1CC1)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C33H51N5O7/c1-8-10-21(25(39)28(41)34-15-9-2)35-27(40)24-22-20(33(22,6)7)16-38(24)29(42)26(32(3,4)5)37-31(44)36-23(19-13-14-19)30(43)45-17-18-11-12-18/h9,18-24,26H,2,8,10-17H2,1,3-7H3,(H,34,41)(H,35,40)(H2,36,37,44)/t20-,21?,22-,23-,24-,26+/m0/s1
• InChIKey: YHXHIWDKKQRALK-JPUJIRCBSA-N
• XLogP: 2.07
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.80
LogP ≤ 5	2.07
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 cyclopropylmethyl (2S)-2-cyclopropyl-2-[[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate?

The IUPAC name of cyclopropylmethyl (2S)-2-cyclopropyl-2-[[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate (CID 58846097) is cyclopropylmethyl (2S)-2-cyclopropyl-2-[[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate.

What is the SMILES notation for cyclopropylmethyl (2S)-2-cyclopropyl-2-[[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate?

The canonical SMILES for cyclopropylmethyl (2S)-2-cyclopropyl-2-[[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate 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)OCC1CC1)C1CC1)C(C)(C)C)C2(C)C.

What is the InChIKey of cyclopropylmethyl (2S)-2-cyclopropyl-2-[[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate?

The InChIKey is YHXHIWDKKQRALK-JPUJIRCBSA-N. The full InChI is InChI=1S/C33H51N5O7/c1-8-10-21(25(39)28(41)34-15-9-2)35-27(40)24-22-20(33(22,6)7)16-38(24)29(42)26(32(3,4)5)37-31(44)36-23(19-13-14-19)30(43)45-17-18-11-12-18/h9,18-24,26H,2,8,10-17H2,1,3-7H3,(H,34,41)(H,35,40)(H2,36,37,44)/t20-,21?,22-,23-,24-,26+/m0/s1.

What are the key properties of cyclopropylmethyl (2S)-2-cyclopropyl-2-[[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate?

cyclopropylmethyl (2S)-2-cyclopropyl-2-[[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate has a molecular weight of 629.80 g/mol, XLogP of 2.07, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropylmethyl (2S)-2-cyclopropyl-2-[[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate is sourced from PubChem (CID 58846097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).