tert-butyl N-[N'-[6-[[(4S)-6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-N-[(3R)-3-ethyl-7-hydroxy-1-oxoheptan-3-yl]carbamimidoyl]carbamate

C36H49BrN4O7 — CID 176646398

IUPACtert-butyl N-[N'-[6-[[(4S)-6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-N-[(3R)-3-ethyl-7-hydroxy-1-oxoheptan-3-yl]carbamimidoyl]carbamate
SMILESCC[C@](CC=O)(CCCCO)N/C(=N/C1CCOc2ccc(C(=O)N[C@H]3CC(C)(C)Oc4ccc(Br)cc43)cc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C36H49BrN4O7/c1-7-36(16-18-43,15-8-9-17-42)41-32(40-33(45)48-34(2,3)4)39-27-14-19-46-29-12-10-23(20-25(27)29)31(44)38-28-22-35(5,6)47-30-13-11-24(37)21-26(28)30/h10-13,18,20-21,27-28,42H,7-9,14-17,19,22H2,1-6H3,(H,38,44)(H2,39,40,41,45)/t27?,28-,36+/m0/s1
InChIKeyCQGMLXJDLDVDGP-SGNNFACUSA-N
MW729.71 g/mol
LogP6.68
Rot. Bonds11

About tert-butyl N-[N'-[6-[[(4S)-6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-N-[(3R)-3-ethyl-7-hydroxy-1-oxoheptan-3-yl]carbamimidoyl]carbamate

tert-butyl N-[N'-[6-[[(4S)-6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-N-[(3R)-3-ethyl-7-hydroxy-1-oxoheptan-3-yl]carbamimidoyl]carbamate (PubChem CID 176646398) has the molecular formula C36H49BrN4O7 and a molecular weight of 729.71 g/mol. Its IUPAC name is tert-butyl N-[N'-[6-[[(4S)-6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-N-[(3R)-3-ethyl-7-hydroxy-1-oxoheptan-3-yl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[6-[[(4S)-6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-N-[(3R)-3-ethyl-7-hydroxy-1-oxoheptan-3-yl]carbamimidoyl]carbamate
PubChem CID176646398
Molecular FormulaC36H49BrN4O7
Molecular Weight729.71 g/mol
Exact Mass728.28
IUPAC Nametert-butyl N-[N'-[6-[[(4S)-6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-N-[(3R)-3-ethyl-7-hydroxy-1-oxoheptan-3-yl]carbamimidoyl]carbamate
SMILESCC[C@](CC=O)(CCCCO)N/C(=N/C1CCOc2ccc(C(=O)N[C@H]3CC(C)(C)Oc4ccc(Br)cc43)cc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C36H49BrN4O7/c1-7-36(16-18-43,15-8-9-17-42)41-32(40-33(45)48-34(2,3)4)39-27-14-19-46-29-12-10-23(20-25(27)29)31(44)38-28-22-35(5,6)47-30-13-11-24(37)21-26(28)30/h10-13,18,20-21,27-28,42H,7-9,14-17,19,22H2,1-6H3,(H,38,44)(H2,39,40,41,45)/t27?,28-,36+/m0/s1
InChIKeyCQGMLXJDLDVDGP-SGNNFACUSA-N
XLogP6.68
TPSA147.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.71
LogP ≤ 56.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[N'-[6-[[(4S)-6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-N-[(3R)-3-ethyl-7-hydroxy-1-oxoheptan-3-yl]carbamimidoyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(4R)-4-but-3-enyl-1-[(4R)-6-[[(4S)-6-ethenyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-4-ethyl-6-oxo-5H-pyrimidin-2-yl]carbamate
CID 168919496
tert-butyl N-[(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)methyl]carbamate
CID 118996723
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylcarbamothioylamino]-3,4-dihydro-2H-chromene-6-carboxylate
CID 168919146
tert-butyl N-(7-bromo-2,2,6-trimethyl-3,4-dihydrochromen-4-yl)carbamate
CID 121346432
2-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-2-ethylpropane-1,3-diol
CID 103935624
N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-5-methoxypentanamide
CID 86872157
tert-butyl N-(6-bromo-3,3-dimethyl-1,2-dihydroinden-1-yl)carbamate
CID 130067133
N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3,4-diethoxybenzamide
CID 100535222
tert-butyl N-[3-(7-bromo-3,4-dihydro-2H-chromen-4-yl)propyl]carbamate
CID 157284369
6-bromo-N-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-amine
CID 81480897
3-chloro-4-methoxy-N-[(4S)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]benzamide
CID 100537401
3-fluoro-4-methoxy-N-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide
CID 100614396

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[6-[[(4S)-6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-N-[(3R)-3-ethyl-7-hydroxy-1-oxoheptan-3-yl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[6-[[(4S)-6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-N-[(3R)-3-ethyl-7-hydroxy-1-oxoheptan-3-yl]carbamimidoyl]carbamate (CID 176646398) is tert-butyl N-[N'-[6-[[(4S)-6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-N-[(3R)-3-ethyl-7-hydroxy-1-oxoheptan-3-yl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[6-[[(4S)-6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-N-[(3R)-3-ethyl-7-hydroxy-1-oxoheptan-3-yl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[6-[[(4S)-6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-N-[(3R)-3-ethyl-7-hydroxy-1-oxoheptan-3-yl]carbamimidoyl]carbamate is CC[C@](CC=O)(CCCCO)N/C(=N/C1CCOc2ccc(C(=O)N[C@H]3CC(C)(C)Oc4ccc(Br)cc43)cc21)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-[6-[[(4S)-6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-N-[(3R)-3-ethyl-7-hydroxy-1-oxoheptan-3-yl]carbamimidoyl]carbamate?
The InChIKey is CQGMLXJDLDVDGP-SGNNFACUSA-N. The full InChI is InChI=1S/C36H49BrN4O7/c1-7-36(16-18-43,15-8-9-17-42)41-32(40-33(45)48-34(2,3)4)39-27-14-19-46-29-12-10-23(20-25(27)29)31(44)38-28-22-35(5,6)47-30-13-11-24(37)21-26(28)30/h10-13,18,20-21,27-28,42H,7-9,14-17,19,22H2,1-6H3,(H,38,44)(H2,39,40,41,45)/t27?,28-,36+/m0/s1.
What are the key properties of tert-butyl N-[N'-[6-[[(4S)-6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-N-[(3R)-3-ethyl-7-hydroxy-1-oxoheptan-3-yl]carbamimidoyl]carbamate?
tert-butyl N-[N'-[6-[[(4S)-6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-N-[(3R)-3-ethyl-7-hydroxy-1-oxoheptan-3-yl]carbamimidoyl]carbamate has a molecular weight of 729.71 g/mol, XLogP of 6.68, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[6-[[(4S)-6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-N-[(3R)-3-ethyl-7-hydroxy-1-oxoheptan-3-yl]carbamimidoyl]carbamate is sourced from PubChem (CID 176646398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).