cyclopropylmethyl (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[[2,3-dioxo-3-(prop-2-enylamino)propyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate

C28H43N5O7 — CID 143102347

About cyclopropylmethyl (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[[2,3-dioxo-3-(prop-2-enylamino)propyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate

cyclopropylmethyl (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[[2,3-dioxo-3-(prop-2-enylamino)propyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate (PubChem CID 143102347) has the molecular formula C28H43N5O7 and a molecular weight of 561.68 g/mol. Its IUPAC name is cyclopropylmethyl (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[[2,3-dioxo-3-(prop-2-enylamino)propyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate.

Molecular Properties

• Compound Name: cyclopropylmethyl (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[[2,3-dioxo-3-(prop-2-enylamino)propyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
• PubChem CID: 143102347
• Molecular Formula: C28H43N5O7
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.32
• IUPAC Name: cyclopropylmethyl (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[[2,3-dioxo-3-(prop-2-enylamino)propyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
• SMILES: C=CCNC(=O)C(=O)CNC(=O)[C@@H]1[C@H]2C[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)OCC1CC1)C(C)C)C(C)(C)C
• InChI: InChI=1S/C28H43N5O7/c1-7-10-29-23(35)19(34)12-30-24(36)21-18-11-17(18)13-33(21)25(37)22(28(4,5)6)32-27(39)31-20(15(2)3)26(38)40-14-16-8-9-16/h7,15-18,20-22H,1,8-14H2,2-6H3,(H,29,35)(H,30,36)(H2,31,32,39)/t17-,18-,20-,21-,22+/m0/s1
• InChIKey: XZHQHMVBPKJGOZ-OOOLTRJPSA-N
• XLogP: 0.51
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	0.51
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-[[(2S)-1-[(1S,2S,5R)-2-[[2,3-dioxo-3-(prop-2-enylamino)propyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

The IUPAC name of cyclopropylmethyl (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[[2,3-dioxo-3-(prop-2-enylamino)propyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate (CID 143102347) is cyclopropylmethyl (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[[2,3-dioxo-3-(prop-2-enylamino)propyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate.

What is the SMILES notation for cyclopropylmethyl (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[[2,3-dioxo-3-(prop-2-enylamino)propyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

The canonical SMILES for cyclopropylmethyl (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[[2,3-dioxo-3-(prop-2-enylamino)propyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate is C=CCNC(=O)C(=O)CNC(=O)[C@@H]1[C@H]2C[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)OCC1CC1)C(C)C)C(C)(C)C.

What is the InChIKey of cyclopropylmethyl (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[[2,3-dioxo-3-(prop-2-enylamino)propyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

The InChIKey is XZHQHMVBPKJGOZ-OOOLTRJPSA-N. The full InChI is InChI=1S/C28H43N5O7/c1-7-10-29-23(35)19(34)12-30-24(36)21-18-11-17(18)13-33(21)25(37)22(28(4,5)6)32-27(39)31-20(15(2)3)26(38)40-14-16-8-9-16/h7,15-18,20-22H,1,8-14H2,2-6H3,(H,29,35)(H,30,36)(H2,31,32,39)/t17-,18-,20-,21-,22+/m0/s1.

What are the key properties of cyclopropylmethyl (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[[2,3-dioxo-3-(prop-2-enylamino)propyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

cyclopropylmethyl (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[[2,3-dioxo-3-(prop-2-enylamino)propyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate has a molecular weight of 561.68 g/mol, XLogP of 0.51, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropylmethyl (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[[2,3-dioxo-3-(prop-2-enylamino)propyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 143102347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).