tert-butyl N-[(1S)-1-cyclopentyl-2-[(1R,2S,5S)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate

C41H58N4O8 — CID 158004545

About tert-butyl N-[(1S)-1-cyclopentyl-2-[(1R,2S,5S)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate

tert-butyl N-[(1S)-1-cyclopentyl-2-[(1R,2S,5S)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate (PubChem CID 158004545) has the molecular formula C41H58N4O8 and a molecular weight of 734.94 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cyclopentyl-2-[(1R,2S,5S)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-cyclopentyl-2-[(1R,2S,5S)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
• PubChem CID: 158004545
• Molecular Formula: C41H58N4O8
• Molecular Weight: 734.94 g/mol
• Exact Mass: 734.43
• IUPAC Name: tert-butyl N-[(1S)-1-cyclopentyl-2-[(1R,2S,5S)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
• SMILES: CN(C)C(=O)[C@@H](NC(=O)CCC(=O)C(=O)C(CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCC1)C2(C)C)CC1CC1)c1ccccc1
• InChI: InChI=1S/C41H58N4O8/c1-40(2,3)53-39(52)43-34(26-15-11-12-16-26)38(51)45-23-28-32(41(28,4)5)35(45)30(47)22-27(21-24-17-18-24)36(49)29(46)19-20-31(48)42-33(37(50)44(6)7)25-13-9-8-10-14-25/h8-10,13-14,24,26-28,32-35H,11-12,15-23H2,1-7H3,(H,42,48)(H,43,52)/t27?,28-,32-,33-,34-,35+/m0/s1
• InChIKey: NMMXJUJTCCVRCI-IZMOTXDYSA-N
• XLogP: 4.79
• TPSA: 159.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	734.94
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-cyclopentyl-2-[(1R,2S,5S)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1-cyclopentyl-2-[(1R,2S,5S)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate (CID 158004545) is tert-butyl N-[(1S)-1-cyclopentyl-2-[(1R,2S,5S)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-1-cyclopentyl-2-[(1R,2S,5S)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-1-cyclopentyl-2-[(1R,2S,5S)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate is CN(C)C(=O)[C@@H](NC(=O)CCC(=O)C(=O)C(CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCC1)C2(C)C)CC1CC1)c1ccccc1.

What is the InChIKey of tert-butyl N-[(1S)-1-cyclopentyl-2-[(1R,2S,5S)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?

The InChIKey is NMMXJUJTCCVRCI-IZMOTXDYSA-N. The full InChI is InChI=1S/C41H58N4O8/c1-40(2,3)53-39(52)43-34(26-15-11-12-16-26)38(51)45-23-28-32(41(28,4)5)35(45)30(47)22-27(21-24-17-18-24)36(49)29(46)19-20-31(48)42-33(37(50)44(6)7)25-13-9-8-10-14-25/h8-10,13-14,24,26-28,32-35H,11-12,15-23H2,1-7H3,(H,42,48)(H,43,52)/t27?,28-,32-,33-,34-,35+/m0/s1.

What are the key properties of tert-butyl N-[(1S)-1-cyclopentyl-2-[(1R,2S,5S)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?

tert-butyl N-[(1S)-1-cyclopentyl-2-[(1R,2S,5S)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate has a molecular weight of 734.94 g/mol, XLogP of 4.79, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-cyclopentyl-2-[(1R,2S,5S)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 158004545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).