N-[2-[[4-[[(3E,5E)-6-aminohepta-1,3,5-trien-4-yl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide;2-methylpropane

C36H54FN5O3S — CID 142109181

IUPACN-[2-[[4-[[(3E,5E)-6-aminohepta-1,3,5-trien-4-yl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide;2-methylpropane
SMILESC=C/C=C(\C=C(/C)N)SN(CC(C)C)CC(O)C(Cc1ccccc1)NC(=O)CNC(=O)CNCc1cccc(F)c1.CC(C)C
InChIInChI=1S/C32H44FN5O3S.C4H10/c1-5-10-28(15-24(4)34)42-38(21-23(2)3)22-30(39)29(17-25-11-7-6-8-12-25)37-32(41)20-36-31(40)19-35-18-26-13-9-14-27(33)16-26;1-4(2)3/h5-16,23,29-30,35,39H,1,17-22,34H2,2-4H3,(H,36,40)(H,37,41);4H,1-3H3/b24-15+,28-10+;
InChIKeyWWVRHYODDDTEOA-YEXKVBKISA-N
MW655.93 g/mol
LogP5.32
Rot. Bonds18

About N-[2-[[4-[[(3E,5E)-6-aminohepta-1,3,5-trien-4-yl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide;2-methylpropane

N-[2-[[4-[[(3E,5E)-6-aminohepta-1,3,5-trien-4-yl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide;2-methylpropane (PubChem CID 142109181) has the molecular formula C36H54FN5O3S and a molecular weight of 655.93 g/mol. Its IUPAC name is N-[2-[[4-[[(3E,5E)-6-aminohepta-1,3,5-trien-4-yl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide;2-methylpropane.

Molecular Properties

Compound NameN-[2-[[4-[[(3E,5E)-6-aminohepta-1,3,5-trien-4-yl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide;2-methylpropane
PubChem CID142109181
Molecular FormulaC36H54FN5O3S
Molecular Weight655.93 g/mol
Exact Mass655.39
IUPAC NameN-[2-[[4-[[(3E,5E)-6-aminohepta-1,3,5-trien-4-yl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide;2-methylpropane
SMILESC=C/C=C(\C=C(/C)N)SN(CC(C)C)CC(O)C(Cc1ccccc1)NC(=O)CNC(=O)CNCc1cccc(F)c1.CC(C)C
InChIInChI=1S/C32H44FN5O3S.C4H10/c1-5-10-28(15-24(4)34)42-38(21-23(2)3)22-30(39)29(17-25-11-7-6-8-12-25)37-32(41)20-36-31(40)19-35-18-26-13-9-14-27(33)16-26;1-4(2)3/h5-16,23,29-30,35,39H,1,17-22,34H2,2-4H3,(H,36,40)(H,37,41);4H,1-3H3/b24-15+,28-10+;
InChIKeyWWVRHYODDDTEOA-YEXKVBKISA-N
XLogP5.32
TPSA119.72 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.93
LogP ≤ 55.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-[[4-[[(3E,5E)-6-aminohepta-1,3,5-trien-4-yl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide;2-methylpropane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[[(3E,5E)-6-aminohepta-1,3,5-trien-4-yl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide;2-methylpropane?
The IUPAC name of N-[2-[[4-[[(3E,5E)-6-aminohepta-1,3,5-trien-4-yl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide;2-methylpropane (CID 142109181) is N-[2-[[4-[[(3E,5E)-6-aminohepta-1,3,5-trien-4-yl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide;2-methylpropane.
What is the SMILES notation for N-[2-[[4-[[(3E,5E)-6-aminohepta-1,3,5-trien-4-yl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide;2-methylpropane?
The canonical SMILES for N-[2-[[4-[[(3E,5E)-6-aminohepta-1,3,5-trien-4-yl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide;2-methylpropane is C=C/C=C(\C=C(/C)N)SN(CC(C)C)CC(O)C(Cc1ccccc1)NC(=O)CNC(=O)CNCc1cccc(F)c1.CC(C)C.
What is the InChIKey of N-[2-[[4-[[(3E,5E)-6-aminohepta-1,3,5-trien-4-yl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide;2-methylpropane?
The InChIKey is WWVRHYODDDTEOA-YEXKVBKISA-N. The full InChI is InChI=1S/C32H44FN5O3S.C4H10/c1-5-10-28(15-24(4)34)42-38(21-23(2)3)22-30(39)29(17-25-11-7-6-8-12-25)37-32(41)20-36-31(40)19-35-18-26-13-9-14-27(33)16-26;1-4(2)3/h5-16,23,29-30,35,39H,1,17-22,34H2,2-4H3,(H,36,40)(H,37,41);4H,1-3H3/b24-15+,28-10+;.
What are the key properties of N-[2-[[4-[[(3E,5E)-6-aminohepta-1,3,5-trien-4-yl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide;2-methylpropane?
N-[2-[[4-[[(3E,5E)-6-aminohepta-1,3,5-trien-4-yl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide;2-methylpropane has a molecular weight of 655.93 g/mol, XLogP of 5.32, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[[(3E,5E)-6-aminohepta-1,3,5-trien-4-yl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide;2-methylpropane is sourced from PubChem (CID 142109181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).