tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,3S,4S)-3-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2,2-dihydroxy-1-oxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate

C39H60N6O9 — CID 6852185

IUPACtert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,3S,4S)-3-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2,2-dihydroxy-1-oxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate
SMILESCCCC[C@H](NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(O)(O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C39H60N6O9/c1-7-8-19-28(39(52,53)36(50)40-23-29(46)42-30(34(48)44(5)6)24-15-11-9-12-16-24)41-33(47)32-26-20-21-27(22-26)45(32)35(49)31(25-17-13-10-14-18-25)43-37(51)54-38(2,3)4/h9,11-12,15-16,25-28,30-32,52-53H,7-8,10,13-14,17-23H2,1-6H3,(H,40,50)(H,41,47)(H,42,46)(H,43,51)/t26-,27+,28-,30-,31-,32-/m0/s1
InChIKeyFQULBIPZWJDDLM-KTARVVEZSA-N
MW756.94 g/mol
LogP2.26
Rot. Bonds15

About tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,3S,4S)-3-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2,2-dihydroxy-1-oxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate

tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,3S,4S)-3-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2,2-dihydroxy-1-oxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate (PubChem CID 6852185) has the molecular formula C39H60N6O9 and a molecular weight of 756.94 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,3S,4S)-3-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2,2-dihydroxy-1-oxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,3S,4S)-3-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2,2-dihydroxy-1-oxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate
PubChem CID6852185
Molecular FormulaC39H60N6O9
Molecular Weight756.94 g/mol
Exact Mass756.44
IUPAC Nametert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,3S,4S)-3-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2,2-dihydroxy-1-oxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate
SMILESCCCC[C@H](NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(O)(O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C39H60N6O9/c1-7-8-19-28(39(52,53)36(50)40-23-29(46)42-30(34(48)44(5)6)24-15-11-9-12-16-24)41-33(47)32-26-20-21-27(22-26)45(32)35(49)31(25-17-13-10-14-18-25)43-37(51)54-38(2,3)4/h9,11-12,15-16,25-28,30-32,52-53H,7-8,10,13-14,17-23H2,1-6H3,(H,40,50)(H,41,47)(H,42,46)(H,43,51)/t26-,27+,28-,30-,31-,32-/m0/s1
InChIKeyFQULBIPZWJDDLM-KTARVVEZSA-N
XLogP2.26
TPSA206.71 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.94
LogP ≤ 52.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,3S,4S)-3-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2,2-dihydroxy-1-oxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,3S,4S)-3-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2,2-dihydroxy-1-oxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,3S,4S)-3-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2,2-dihydroxy-1-oxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate (CID 6852185) is tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,3S,4S)-3-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2,2-dihydroxy-1-oxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,3S,4S)-3-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2,2-dihydroxy-1-oxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,3S,4S)-3-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2,2-dihydroxy-1-oxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate is CCCC[C@H](NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(O)(O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,3S,4S)-3-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2,2-dihydroxy-1-oxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate?
The InChIKey is FQULBIPZWJDDLM-KTARVVEZSA-N. The full InChI is InChI=1S/C39H60N6O9/c1-7-8-19-28(39(52,53)36(50)40-23-29(46)42-30(34(48)44(5)6)24-15-11-9-12-16-24)41-33(47)32-26-20-21-27(22-26)45(32)35(49)31(25-17-13-10-14-18-25)43-37(51)54-38(2,3)4/h9,11-12,15-16,25-28,30-32,52-53H,7-8,10,13-14,17-23H2,1-6H3,(H,40,50)(H,41,47)(H,42,46)(H,43,51)/t26-,27+,28-,30-,31-,32-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,3S,4S)-3-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2,2-dihydroxy-1-oxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,3S,4S)-3-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2,2-dihydroxy-1-oxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate has a molecular weight of 756.94 g/mol, XLogP of 2.26, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,3S,4S)-3-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2,2-dihydroxy-1-oxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 6852185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).