[1-[[2-[benzyl-[(2-methylcyclopropyl)methyl]amino]-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]-2-methyl-3-phenylpropan-2-yl] N-tert-butylcarbamate

C37H52N4O5S — CID 90959124

IUPAC[1-[[2-[benzyl-[(2-methylcyclopropyl)methyl]amino]-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]-2-methyl-3-phenylpropan-2-yl] N-tert-butylcarbamate
SMILESCCCN(c1cc(COCC(C)(Cc2ccccc2)OC(=O)NC(C)(C)C)cc(N(Cc2ccccc2)CC2CC2C)n1)S(C)(=O)=O
InChIInChI=1S/C37H52N4O5S/c1-8-19-41(47(7,43)44)34-22-31(21-33(38-34)40(25-32-20-28(32)2)24-30-17-13-10-14-18-30)26-45-27-37(6,23-29-15-11-9-12-16-29)46-35(42)39-36(3,4)5/h9-18,21-22,28,32H,8,19-20,23-27H2,1-7H3,(H,39,42)
InChIKeyGFYAODKSWLVHCX-UHFFFAOYSA-N
MW664.91 g/mol
LogP6.96
Rot. Bonds16

About [1-[[2-[benzyl-[(2-methylcyclopropyl)methyl]amino]-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]-2-methyl-3-phenylpropan-2-yl] N-tert-butylcarbamate

[1-[[2-[benzyl-[(2-methylcyclopropyl)methyl]amino]-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]-2-methyl-3-phenylpropan-2-yl] N-tert-butylcarbamate (PubChem CID 90959124) has the molecular formula C37H52N4O5S and a molecular weight of 664.91 g/mol. Its IUPAC name is [1-[[2-[benzyl-[(2-methylcyclopropyl)methyl]amino]-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]-2-methyl-3-phenylpropan-2-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-[[2-[benzyl-[(2-methylcyclopropyl)methyl]amino]-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]-2-methyl-3-phenylpropan-2-yl] N-tert-butylcarbamate
PubChem CID90959124
Molecular FormulaC37H52N4O5S
Molecular Weight664.91 g/mol
Exact Mass664.37
IUPAC Name[1-[[2-[benzyl-[(2-methylcyclopropyl)methyl]amino]-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]-2-methyl-3-phenylpropan-2-yl] N-tert-butylcarbamate
SMILESCCCN(c1cc(COCC(C)(Cc2ccccc2)OC(=O)NC(C)(C)C)cc(N(Cc2ccccc2)CC2CC2C)n1)S(C)(=O)=O
InChIInChI=1S/C37H52N4O5S/c1-8-19-41(47(7,43)44)34-22-31(21-33(38-34)40(25-32-20-28(32)2)24-30-17-13-10-14-18-30)26-45-27-37(6,23-29-15-11-9-12-16-29)46-35(42)39-36(3,4)5/h9-18,21-22,28,32H,8,19-20,23-27H2,1-7H3,(H,39,42)
InChIKeyGFYAODKSWLVHCX-UHFFFAOYSA-N
XLogP6.96
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.91
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[[2-[1-(4-fluorophenyl)ethylcarbamoyl]-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]-2-methyl-3-phenylpropan-2-yl] N-tert-butylcarbamate
CID 91160798
N-[3-[[(2R)-2-amino-2-methyl-3-phenylpropoxy]methyl]-5-[(E)-2-(2-methylcyclopropyl)ethenyl]phenyl]-N-propylmethanesulfonamide
CID 11271368
tert-butyl N-[(2R)-3-(4-fluorophenyl)-1-[2-[2-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]carbamate
CID 86616993
[(2R)-2-methyl-1-[2-[2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 69250409
tert-butyl N-[[2-[2-methoxyethyl-[[(1R,2R)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]amino]carbamate
CID 69498271
[3-benzyl-2-[[2-chloro-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]oxolan-3-yl]carbamic acid
CID 87687516
3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-[methylsulfonyl(propyl)amino]-N-pent-3-yn-2-ylbenzamide
CID 87632213
3-[[2-amino-3-(4-butylphenyl)-2-methylpropoxy]methyl]-N-benzyl-5-[methylsulfonyl(propyl)amino]benzamide
CID 143231626
2-[benzyl(ethyl)amino]-N-tert-butyl-6-methylpyrimidine-4-carboxamide
CID 109329482
N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[(2-methylcyclopropyl)methyl-[(1-methylpyrazol-3-yl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide
CID 59028374
tert-butyl N-[1-[2-[2-[benzyl-[(2-methylcyclobutyl)methyl]amino]-7-[methyl(methylsulfonyl)amino]-4,5-dihydro-3H-azepin-5-yl]-1,3-oxazol-5-yl]ethyl]carbamate;ethane;toluene
CID 143234506
[4-[[(2S)-3-amino-4-methoxy-1-phenylbutan-2-yl]carbamoyl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl] methanesulfonate
CID 90048292

Frequently Asked Questions

What is the IUPAC name of [1-[[2-[benzyl-[(2-methylcyclopropyl)methyl]amino]-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]-2-methyl-3-phenylpropan-2-yl] N-tert-butylcarbamate?
The IUPAC name of [1-[[2-[benzyl-[(2-methylcyclopropyl)methyl]amino]-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]-2-methyl-3-phenylpropan-2-yl] N-tert-butylcarbamate (CID 90959124) is [1-[[2-[benzyl-[(2-methylcyclopropyl)methyl]amino]-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]-2-methyl-3-phenylpropan-2-yl] N-tert-butylcarbamate.
What is the SMILES notation for [1-[[2-[benzyl-[(2-methylcyclopropyl)methyl]amino]-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]-2-methyl-3-phenylpropan-2-yl] N-tert-butylcarbamate?
The canonical SMILES for [1-[[2-[benzyl-[(2-methylcyclopropyl)methyl]amino]-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]-2-methyl-3-phenylpropan-2-yl] N-tert-butylcarbamate is CCCN(c1cc(COCC(C)(Cc2ccccc2)OC(=O)NC(C)(C)C)cc(N(Cc2ccccc2)CC2CC2C)n1)S(C)(=O)=O.
What is the InChIKey of [1-[[2-[benzyl-[(2-methylcyclopropyl)methyl]amino]-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]-2-methyl-3-phenylpropan-2-yl] N-tert-butylcarbamate?
The InChIKey is GFYAODKSWLVHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N4O5S/c1-8-19-41(47(7,43)44)34-22-31(21-33(38-34)40(25-32-20-28(32)2)24-30-17-13-10-14-18-30)26-45-27-37(6,23-29-15-11-9-12-16-29)46-35(42)39-36(3,4)5/h9-18,21-22,28,32H,8,19-20,23-27H2,1-7H3,(H,39,42).
What are the key properties of [1-[[2-[benzyl-[(2-methylcyclopropyl)methyl]amino]-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]-2-methyl-3-phenylpropan-2-yl] N-tert-butylcarbamate?
[1-[[2-[benzyl-[(2-methylcyclopropyl)methyl]amino]-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]-2-methyl-3-phenylpropan-2-yl] N-tert-butylcarbamate has a molecular weight of 664.91 g/mol, XLogP of 6.96, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-[benzyl-[(2-methylcyclopropyl)methyl]amino]-6-[methylsulfonyl(propyl)amino]-4-pyridinyl]methoxy]-2-methyl-3-phenylpropan-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 90959124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).