tert-butyl N-[1-cyclohexyl-2-[3-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-oxoethyl]carbamate

C44H64N4O8 — CID 58262996

About tert-butyl N-[1-cyclohexyl-2-[3-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-oxoethyl]carbamate

tert-butyl N-[1-cyclohexyl-2-[3-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-oxoethyl]carbamate (PubChem CID 58262996) has the molecular formula C44H64N4O8 and a molecular weight of 777.02 g/mol. Its IUPAC name is tert-butyl N-[1-cyclohexyl-2-[3-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-cyclohexyl-2-[3-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-oxoethyl]carbamate
• PubChem CID: 58262996
• Molecular Formula: C44H64N4O8
• Molecular Weight: 777.02 g/mol
• Exact Mass: 776.47
• IUPAC Name: tert-butyl N-[1-cyclohexyl-2-[3-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-oxoethyl]carbamate
• SMILES: CN(C)C(=O)[C@@H](NC(=O)CCC(=O)C(=O)C(CC(=O)C1C2CC(C)(C)CC2CN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1)CC1CC1)c1ccccc1
• InChI: InChI=1S/C44H64N4O8/c1-43(2,3)56-42(55)46-37(29-16-12-9-13-17-29)41(54)48-26-31-24-44(4,5)25-32(31)38(48)34(50)23-30(22-27-18-19-27)39(52)33(49)20-21-35(51)45-36(40(53)47(6)7)28-14-10-8-11-15-28/h8,10-11,14-15,27,29-32,36-38H,9,12-13,16-26H2,1-7H3,(H,45,51)(H,46,55)/t30?,31?,32?,36-,37?,38?/m0/s1
• InChIKey: NMQLECJQLSDMRW-MWIMNDQQSA-N
• XLogP: 5.96
• TPSA: 159.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.02
LogP ≤ 5	5.96
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-[1-cyclohexyl-2-[3-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[1-cyclohexyl-2-[3-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-oxoethyl]carbamate (CID 58262996) is tert-butyl N-[1-cyclohexyl-2-[3-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-cyclohexyl-2-[3-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[1-cyclohexyl-2-[3-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-oxoethyl]carbamate is CN(C)C(=O)[C@@H](NC(=O)CCC(=O)C(=O)C(CC(=O)C1C2CC(C)(C)CC2CN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1)CC1CC1)c1ccccc1.

What is the InChIKey of tert-butyl N-[1-cyclohexyl-2-[3-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-oxoethyl]carbamate?

The InChIKey is NMQLECJQLSDMRW-MWIMNDQQSA-N. The full InChI is InChI=1S/C44H64N4O8/c1-43(2,3)56-42(55)46-37(29-16-12-9-13-17-29)41(54)48-26-31-24-44(4,5)25-32(31)38(48)34(50)23-30(22-27-18-19-27)39(52)33(49)20-21-35(51)45-36(40(53)47(6)7)28-14-10-8-11-15-28/h8,10-11,14-15,27,29-32,36-38H,9,12-13,16-26H2,1-7H3,(H,45,51)(H,46,55)/t30?,31?,32?,36-,37?,38?/m0/s1.

What are the key properties of tert-butyl N-[1-cyclohexyl-2-[3-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-oxoethyl]carbamate?

tert-butyl N-[1-cyclohexyl-2-[3-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-oxoethyl]carbamate has a molecular weight of 777.02 g/mol, XLogP of 5.96, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-cyclohexyl-2-[3-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 58262996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).