N-[1-[[4,4-difluoro-5-[(3-methyl-1-phenylmethoxybutan-2-yl)amino]-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(morpholine-4-carbonyl)pyridine-3-carboxamide

C46H53F2N5O8 — CID 57196706

IUPACN-[1-[[4,4-difluoro-5-[(3-methyl-1-phenylmethoxybutan-2-yl)amino]-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(morpholine-4-carbonyl)pyridine-3-carboxamide
SMILESCC(C)C(COCc1ccccc1)NC(=O)C(F)(F)C(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)C(NC(=O)c1ccc(C(=O)N2CCOCC2)nc1)C(C)C
InChIInChI=1S/C46H53F2N5O8/c1-30(2)39(29-60-27-33-11-7-5-8-12-33)51-45(58)46(47,48)41(54)38(25-32-15-18-36(19-16-32)61-28-34-13-9-6-10-14-34)50-43(56)40(31(3)4)52-42(55)35-17-20-37(49-26-35)44(57)53-21-23-59-24-22-53/h5-20,26,30-31,38-40H,21-25,27-29H2,1-4H3,(H,50,56)(H,51,58)(H,52,55)
InChIKeyTUSIDGXBJXMSLS-UHFFFAOYSA-N
MW841.95 g/mol
LogP5.18
Rot. Bonds20

About N-[1-[[4,4-difluoro-5-[(3-methyl-1-phenylmethoxybutan-2-yl)amino]-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(morpholine-4-carbonyl)pyridine-3-carboxamide

N-[1-[[4,4-difluoro-5-[(3-methyl-1-phenylmethoxybutan-2-yl)amino]-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(morpholine-4-carbonyl)pyridine-3-carboxamide (PubChem CID 57196706) has the molecular formula C46H53F2N5O8 and a molecular weight of 841.95 g/mol. Its IUPAC name is N-[1-[[4,4-difluoro-5-[(3-methyl-1-phenylmethoxybutan-2-yl)amino]-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(morpholine-4-carbonyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[[4,4-difluoro-5-[(3-methyl-1-phenylmethoxybutan-2-yl)amino]-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(morpholine-4-carbonyl)pyridine-3-carboxamide
PubChem CID57196706
Molecular FormulaC46H53F2N5O8
Molecular Weight841.95 g/mol
Exact Mass841.39
IUPAC NameN-[1-[[4,4-difluoro-5-[(3-methyl-1-phenylmethoxybutan-2-yl)amino]-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(morpholine-4-carbonyl)pyridine-3-carboxamide
SMILESCC(C)C(COCc1ccccc1)NC(=O)C(F)(F)C(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)C(NC(=O)c1ccc(C(=O)N2CCOCC2)nc1)C(C)C
InChIInChI=1S/C46H53F2N5O8/c1-30(2)39(29-60-27-33-11-7-5-8-12-33)51-45(58)46(47,48)41(54)38(25-32-15-18-36(19-16-32)61-28-34-13-9-6-10-14-34)50-43(56)40(31(3)4)52-42(55)35-17-20-37(49-26-35)44(57)53-21-23-59-24-22-53/h5-20,26,30-31,38-40H,21-25,27-29H2,1-4H3,(H,50,56)(H,51,58)(H,52,55)
InChIKeyTUSIDGXBJXMSLS-UHFFFAOYSA-N
XLogP5.18
TPSA165.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.95
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[1-[[4,4-difluoro-5-[(3-methyl-1-phenylmethoxybutan-2-yl)amino]-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(morpholine-4-carbonyl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[4,4-difluoro-5-[(3-methyl-1-phenylmethoxybutan-2-yl)amino]-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(morpholine-4-carbonyl)pyridine-3-carboxamide?
The IUPAC name of N-[1-[[4,4-difluoro-5-[(3-methyl-1-phenylmethoxybutan-2-yl)amino]-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(morpholine-4-carbonyl)pyridine-3-carboxamide (CID 57196706) is N-[1-[[4,4-difluoro-5-[(3-methyl-1-phenylmethoxybutan-2-yl)amino]-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(morpholine-4-carbonyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[1-[[4,4-difluoro-5-[(3-methyl-1-phenylmethoxybutan-2-yl)amino]-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(morpholine-4-carbonyl)pyridine-3-carboxamide?
The canonical SMILES for N-[1-[[4,4-difluoro-5-[(3-methyl-1-phenylmethoxybutan-2-yl)amino]-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(morpholine-4-carbonyl)pyridine-3-carboxamide is CC(C)C(COCc1ccccc1)NC(=O)C(F)(F)C(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)C(NC(=O)c1ccc(C(=O)N2CCOCC2)nc1)C(C)C.
What is the InChIKey of N-[1-[[4,4-difluoro-5-[(3-methyl-1-phenylmethoxybutan-2-yl)amino]-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(morpholine-4-carbonyl)pyridine-3-carboxamide?
The InChIKey is TUSIDGXBJXMSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53F2N5O8/c1-30(2)39(29-60-27-33-11-7-5-8-12-33)51-45(58)46(47,48)41(54)38(25-32-15-18-36(19-16-32)61-28-34-13-9-6-10-14-34)50-43(56)40(31(3)4)52-42(55)35-17-20-37(49-26-35)44(57)53-21-23-59-24-22-53/h5-20,26,30-31,38-40H,21-25,27-29H2,1-4H3,(H,50,56)(H,51,58)(H,52,55).
What are the key properties of N-[1-[[4,4-difluoro-5-[(3-methyl-1-phenylmethoxybutan-2-yl)amino]-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(morpholine-4-carbonyl)pyridine-3-carboxamide?
N-[1-[[4,4-difluoro-5-[(3-methyl-1-phenylmethoxybutan-2-yl)amino]-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(morpholine-4-carbonyl)pyridine-3-carboxamide has a molecular weight of 841.95 g/mol, XLogP of 5.18, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4,4-difluoro-5-[(3-methyl-1-phenylmethoxybutan-2-yl)amino]-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(morpholine-4-carbonyl)pyridine-3-carboxamide is sourced from PubChem (CID 57196706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).