tert-butyl 3-[[4-cyclopropyl-3-[[(1S,5R)-3-[(2S)-2-[[1-cyclopropyl-2-(cyclopropylmethoxy)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoyl]amino]propanoate

C39H61N5O9 — CID 143359416

About tert-butyl 3-[[4-cyclopropyl-3-[[(1S,5R)-3-[(2S)-2-[[1-cyclopropyl-2-(cyclopropylmethoxy)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoyl]amino]propanoate

tert-butyl 3-[[4-cyclopropyl-3-[[(1S,5R)-3-[(2S)-2-[[1-cyclopropyl-2-(cyclopropylmethoxy)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoyl]amino]propanoate (PubChem CID 143359416) has the molecular formula C39H61N5O9 and a molecular weight of 743.94 g/mol. Its IUPAC name is tert-butyl 3-[[4-cyclopropyl-3-[[(1S,5R)-3-[(2S)-2-[[1-cyclopropyl-2-(cyclopropylmethoxy)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoyl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-cyclopropyl-3-[[(1S,5R)-3-[(2S)-2-[[1-cyclopropyl-2-(cyclopropylmethoxy)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoyl]amino]propanoate
• PubChem CID: 143359416
• Molecular Formula: C39H61N5O9
• Molecular Weight: 743.94 g/mol
• Exact Mass: 743.45
• IUPAC Name: tert-butyl 3-[[4-cyclopropyl-3-[[(1S,5R)-3-[(2S)-2-[[1-cyclopropyl-2-(cyclopropylmethoxy)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoyl]amino]propanoate
• SMILES: CC(C)C1[C@@H]2C(C(=O)NC(CC3CC3)C(=O)C(=O)NCCC(=O)OC(C)(C)C)N(C(=O)[C@@H](NC(=O)NC(C(=O)OCC3CC3)C3CC3)C(C)(C)C)C[C@H]12
• InChI: InChI=1S/C39H61N5O9/c1-20(2)27-24-18-44(35(49)32(38(3,4)5)43-37(51)42-29(23-13-14-23)36(50)52-19-22-11-12-22)30(28(24)27)33(47)41-25(17-21-9-10-21)31(46)34(48)40-16-15-26(45)53-39(6,7)8/h20-25,27-30,32H,9-19H2,1-8H3,(H,40,48)(H,41,47)(H2,42,43,51)/t24-,25?,27?,28-,29?,30?,32-/m1/s1
• InChIKey: SRTAUEBQQSDTME-PTXPXQMJSA-N
• XLogP: 2.86
• TPSA: 189.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	743.94
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-cyclopropyl-3-[[(1S,5R)-3-[(2S)-2-[[1-cyclopropyl-2-(cyclopropylmethoxy)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoyl]amino]propanoate?

The IUPAC name of tert-butyl 3-[[4-cyclopropyl-3-[[(1S,5R)-3-[(2S)-2-[[1-cyclopropyl-2-(cyclopropylmethoxy)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoyl]amino]propanoate (CID 143359416) is tert-butyl 3-[[4-cyclopropyl-3-[[(1S,5R)-3-[(2S)-2-[[1-cyclopropyl-2-(cyclopropylmethoxy)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoyl]amino]propanoate.

What is the SMILES notation for tert-butyl 3-[[4-cyclopropyl-3-[[(1S,5R)-3-[(2S)-2-[[1-cyclopropyl-2-(cyclopropylmethoxy)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoyl]amino]propanoate?

The canonical SMILES for tert-butyl 3-[[4-cyclopropyl-3-[[(1S,5R)-3-[(2S)-2-[[1-cyclopropyl-2-(cyclopropylmethoxy)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoyl]amino]propanoate is CC(C)C1[C@@H]2C(C(=O)NC(CC3CC3)C(=O)C(=O)NCCC(=O)OC(C)(C)C)N(C(=O)[C@@H](NC(=O)NC(C(=O)OCC3CC3)C3CC3)C(C)(C)C)C[C@H]12.

What is the InChIKey of tert-butyl 3-[[4-cyclopropyl-3-[[(1S,5R)-3-[(2S)-2-[[1-cyclopropyl-2-(cyclopropylmethoxy)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoyl]amino]propanoate?

The InChIKey is SRTAUEBQQSDTME-PTXPXQMJSA-N. The full InChI is InChI=1S/C39H61N5O9/c1-20(2)27-24-18-44(35(49)32(38(3,4)5)43-37(51)42-29(23-13-14-23)36(50)52-19-22-11-12-22)30(28(24)27)33(47)41-25(17-21-9-10-21)31(46)34(48)40-16-15-26(45)53-39(6,7)8/h20-25,27-30,32H,9-19H2,1-8H3,(H,40,48)(H,41,47)(H2,42,43,51)/t24-,25?,27?,28-,29?,30?,32-/m1/s1.

What are the key properties of tert-butyl 3-[[4-cyclopropyl-3-[[(1S,5R)-3-[(2S)-2-[[1-cyclopropyl-2-(cyclopropylmethoxy)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoyl]amino]propanoate?

tert-butyl 3-[[4-cyclopropyl-3-[[(1S,5R)-3-[(2S)-2-[[1-cyclopropyl-2-(cyclopropylmethoxy)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoyl]amino]propanoate has a molecular weight of 743.94 g/mol, XLogP of 2.86, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-cyclopropyl-3-[[(1S,5R)-3-[(2S)-2-[[1-cyclopropyl-2-(cyclopropylmethoxy)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6-propan-2-yl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoyl]amino]propanoate is sourced from PubChem (CID 143359416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).