(E)-5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylhept-2-enamide

C38H52N4O4S — CID 59057301

IUPAC(E)-5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylhept-2-enamide
SMILESCCC(N)(CC)C/C=C/C(=O)N(C)[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)[C@H](Cc1cccs1)C(=O)NCC(C)(C)CO
InChIInChI=1S/C38H52N4O4S/c1-7-38(39,8-2)22-12-17-34(44)41(5)33(24-28-18-20-30(21-19-28)29-14-10-9-11-15-29)36(46)42(6)32(25-31-16-13-23-47-31)35(45)40-26-37(3,4)27-43/h9-21,23,32-33,43H,7-8,22,24-27,39H2,1-6H3,(H,40,45)/b17-12+/t32-,33-/m1/s1
InChIKeyDBCOWWTXPVMKCR-CXLDVMGKSA-N
MW660.93 g/mol
LogP5.45
Rot. Bonds17

About (E)-5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylhept-2-enamide

(E)-5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylhept-2-enamide (PubChem CID 59057301) has the molecular formula C38H52N4O4S and a molecular weight of 660.93 g/mol. Its IUPAC name is (E)-5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylhept-2-enamide.

Molecular Properties

Compound Name(E)-5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylhept-2-enamide
PubChem CID59057301
Molecular FormulaC38H52N4O4S
Molecular Weight660.93 g/mol
Exact Mass660.37
IUPAC Name(E)-5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylhept-2-enamide
SMILESCCC(N)(CC)C/C=C/C(=O)N(C)[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)[C@H](Cc1cccs1)C(=O)NCC(C)(C)CO
InChIInChI=1S/C38H52N4O4S/c1-7-38(39,8-2)22-12-17-34(44)41(5)33(24-28-18-20-30(21-19-28)29-14-10-9-11-15-29)36(46)42(6)32(25-31-16-13-23-47-31)35(45)40-26-37(3,4)27-43/h9-21,23,32-33,43H,7-8,22,24-27,39H2,1-6H3,(H,40,45)/b17-12+/t32-,33-/m1/s1
InChIKeyDBCOWWTXPVMKCR-CXLDVMGKSA-N
XLogP5.45
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.93
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylhept-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylhept-2-enamide?
The IUPAC name of (E)-5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylhept-2-enamide (CID 59057301) is (E)-5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylhept-2-enamide.
What is the SMILES notation for (E)-5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylhept-2-enamide?
The canonical SMILES for (E)-5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylhept-2-enamide is CCC(N)(CC)C/C=C/C(=O)N(C)[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)[C@H](Cc1cccs1)C(=O)NCC(C)(C)CO.
What is the InChIKey of (E)-5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylhept-2-enamide?
The InChIKey is DBCOWWTXPVMKCR-CXLDVMGKSA-N. The full InChI is InChI=1S/C38H52N4O4S/c1-7-38(39,8-2)22-12-17-34(44)41(5)33(24-28-18-20-30(21-19-28)29-14-10-9-11-15-29)36(46)42(6)32(25-31-16-13-23-47-31)35(45)40-26-37(3,4)27-43/h9-21,23,32-33,43H,7-8,22,24-27,39H2,1-6H3,(H,40,45)/b17-12+/t32-,33-/m1/s1.
What are the key properties of (E)-5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylhept-2-enamide?
(E)-5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylhept-2-enamide has a molecular weight of 660.93 g/mol, XLogP of 5.45, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-amino-5-ethyl-N-[(2R)-1-[[(2R)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-methylhept-2-enamide is sourced from PubChem (CID 59057301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).