(3R)-3-amino-4-cyclohexyl-N-(naphthalen-1-ylmethyl)-2-propan-2-yloxybutanamide;2-[[2-[(Z)-3-[ethyl(2-propan-2-yloxyethyl)amino]prop-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

C51H70N4O7S — CID 159242752

IUPAC(3R)-3-amino-4-cyclohexyl-N-(naphthalen-1-ylmethyl)-2-propan-2-yloxybutanamide;2-[[2-[(Z)-3-[ethyl(2-propan-2-yloxyethyl)amino]prop-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCC(C)OC(C(=O)NCc1cccc2ccccc12)[C@H](N)CC1CCCCC1.CCN(C/C=C\c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2)CCOC(C)C
InChIInChI=1S/C27H36N2O5S.C24H34N2O2/c1-4-29(18-19-34-20(2)3)17-9-12-22-11-6-8-14-25(22)35(32,33)28-24-16-15-21-10-5-7-13-23(21)26(24)27(30)31;1-17(2)28-23(22(25)15-18-9-4-3-5-10-18)24(27)26-16-20-13-8-12-19-11-6-7-14-21(19)20/h6,8-9,11-12,14-16,20,28H,4-5,7,10,13,17-19H2,1-3H3,(H,30,31);6-8,11-14,17-18,22-23H,3-5,9-10,15-16,25H2,1-2H3,(H,26,27)/b12-9-;/t;22-,23?/m.1/s1
InChIKeyKUHKFRYFNHZSQJ-JWWNAQJWSA-N
MW883.21 g/mol
LogP9.37
Rot. Bonds20

About (3R)-3-amino-4-cyclohexyl-N-(naphthalen-1-ylmethyl)-2-propan-2-yloxybutanamide;2-[[2-[(Z)-3-[ethyl(2-propan-2-yloxyethyl)amino]prop-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

(3R)-3-amino-4-cyclohexyl-N-(naphthalen-1-ylmethyl)-2-propan-2-yloxybutanamide;2-[[2-[(Z)-3-[ethyl(2-propan-2-yloxyethyl)amino]prop-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 159242752) has the molecular formula C51H70N4O7S and a molecular weight of 883.21 g/mol. Its IUPAC name is (3R)-3-amino-4-cyclohexyl-N-(naphthalen-1-ylmethyl)-2-propan-2-yloxybutanamide;2-[[2-[(Z)-3-[ethyl(2-propan-2-yloxyethyl)amino]prop-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-amino-4-cyclohexyl-N-(naphthalen-1-ylmethyl)-2-propan-2-yloxybutanamide;2-[[2-[(Z)-3-[ethyl(2-propan-2-yloxyethyl)amino]prop-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID159242752
Molecular FormulaC51H70N4O7S
Molecular Weight883.21 g/mol
Exact Mass882.50
IUPAC Name(3R)-3-amino-4-cyclohexyl-N-(naphthalen-1-ylmethyl)-2-propan-2-yloxybutanamide;2-[[2-[(Z)-3-[ethyl(2-propan-2-yloxyethyl)amino]prop-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCC(C)OC(C(=O)NCc1cccc2ccccc12)[C@H](N)CC1CCCCC1.CCN(C/C=C\c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2)CCOC(C)C
InChIInChI=1S/C27H36N2O5S.C24H34N2O2/c1-4-29(18-19-34-20(2)3)17-9-12-22-11-6-8-14-25(22)35(32,33)28-24-16-15-21-10-5-7-13-23(21)26(24)27(30)31;1-17(2)28-23(22(25)15-18-9-4-3-5-10-18)24(27)26-16-20-13-8-12-19-11-6-7-14-21(19)20/h6,8-9,11-12,14-16,20,28H,4-5,7,10,13,17-19H2,1-3H3,(H,30,31);6-8,11-14,17-18,22-23H,3-5,9-10,15-16,25H2,1-2H3,(H,26,27)/b12-9-;/t;22-,23?/m.1/s1
InChIKeyKUHKFRYFNHZSQJ-JWWNAQJWSA-N
XLogP9.37
TPSA160.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.21
LogP ≤ 59.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3R)-3-amino-4-cyclohexyl-N-(naphthalen-1-ylmethyl)-2-propan-2-yloxybutanamide;2-[[2-[(Z)-3-[ethyl(2-propan-2-yloxyethyl)amino]prop-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-cyclohexyl-N-(naphthalen-1-ylmethyl)-2-propan-2-yloxybutanamide;2-[[2-[(Z)-3-[ethyl(2-propan-2-yloxyethyl)amino]prop-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of (3R)-3-amino-4-cyclohexyl-N-(naphthalen-1-ylmethyl)-2-propan-2-yloxybutanamide;2-[[2-[(Z)-3-[ethyl(2-propan-2-yloxyethyl)amino]prop-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 159242752) is (3R)-3-amino-4-cyclohexyl-N-(naphthalen-1-ylmethyl)-2-propan-2-yloxybutanamide;2-[[2-[(Z)-3-[ethyl(2-propan-2-yloxyethyl)amino]prop-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for (3R)-3-amino-4-cyclohexyl-N-(naphthalen-1-ylmethyl)-2-propan-2-yloxybutanamide;2-[[2-[(Z)-3-[ethyl(2-propan-2-yloxyethyl)amino]prop-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for (3R)-3-amino-4-cyclohexyl-N-(naphthalen-1-ylmethyl)-2-propan-2-yloxybutanamide;2-[[2-[(Z)-3-[ethyl(2-propan-2-yloxyethyl)amino]prop-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is CC(C)OC(C(=O)NCc1cccc2ccccc12)[C@H](N)CC1CCCCC1.CCN(C/C=C\c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2)CCOC(C)C.
What is the InChIKey of (3R)-3-amino-4-cyclohexyl-N-(naphthalen-1-ylmethyl)-2-propan-2-yloxybutanamide;2-[[2-[(Z)-3-[ethyl(2-propan-2-yloxyethyl)amino]prop-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is KUHKFRYFNHZSQJ-JWWNAQJWSA-N. The full InChI is InChI=1S/C27H36N2O5S.C24H34N2O2/c1-4-29(18-19-34-20(2)3)17-9-12-22-11-6-8-14-25(22)35(32,33)28-24-16-15-21-10-5-7-13-23(21)26(24)27(30)31;1-17(2)28-23(22(25)15-18-9-4-3-5-10-18)24(27)26-16-20-13-8-12-19-11-6-7-14-21(19)20/h6,8-9,11-12,14-16,20,28H,4-5,7,10,13,17-19H2,1-3H3,(H,30,31);6-8,11-14,17-18,22-23H,3-5,9-10,15-16,25H2,1-2H3,(H,26,27)/b12-9-;/t;22-,23?/m.1/s1.
What are the key properties of (3R)-3-amino-4-cyclohexyl-N-(naphthalen-1-ylmethyl)-2-propan-2-yloxybutanamide;2-[[2-[(Z)-3-[ethyl(2-propan-2-yloxyethyl)amino]prop-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
(3R)-3-amino-4-cyclohexyl-N-(naphthalen-1-ylmethyl)-2-propan-2-yloxybutanamide;2-[[2-[(Z)-3-[ethyl(2-propan-2-yloxyethyl)amino]prop-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 883.21 g/mol, XLogP of 9.37, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-cyclohexyl-N-(naphthalen-1-ylmethyl)-2-propan-2-yloxybutanamide;2-[[2-[(Z)-3-[ethyl(2-propan-2-yloxyethyl)amino]prop-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 159242752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).