(2S)-N-[(2S,3R,5S)-4,4-difluoro-3-hydroxy-5-[[(2S)-3-methyl-2-(3-pyridin-2-ylpropanoylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-(3-pyridin-2-ylpropanoylamino)butanamide

C44H54F2N6O5 — CID 70091018

IUPAC(2S)-N-[(2S,3R,5S)-4,4-difluoro-3-hydroxy-5-[[(2S)-3-methyl-2-(3-pyridin-2-ylpropanoylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-(3-pyridin-2-ylpropanoylamino)butanamide
SMILESCC(C)[C@H](NC(=O)CCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(F)(F)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CCc1ccccn1)C(C)C
InChIInChI=1S/C44H54F2N6O5/c1-29(2)39(51-37(53)23-21-33-19-11-13-25-47-33)42(56)49-35(27-31-15-7-5-8-16-31)41(55)44(45,46)36(28-32-17-9-6-10-18-32)50-43(57)40(30(3)4)52-38(54)24-22-34-20-12-14-26-48-34/h5-20,25-26,29-30,35-36,39-41,55H,21-24,27-28H2,1-4H3,(H,49,56)(H,50,57)(H,51,53)(H,52,54)/t35-,36-,39-,40-,41+/m0/s1
InChIKeyLEYYQXDFRRYLSM-VNJFPKBUSA-N
MW784.95 g/mol
LogP4.77
Rot. Bonds21

About (2S)-N-[(2S,3R,5S)-4,4-difluoro-3-hydroxy-5-[[(2S)-3-methyl-2-(3-pyridin-2-ylpropanoylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-(3-pyridin-2-ylpropanoylamino)butanamide

(2S)-N-[(2S,3R,5S)-4,4-difluoro-3-hydroxy-5-[[(2S)-3-methyl-2-(3-pyridin-2-ylpropanoylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-(3-pyridin-2-ylpropanoylamino)butanamide (PubChem CID 70091018) has the molecular formula C44H54F2N6O5 and a molecular weight of 784.95 g/mol. Its IUPAC name is (2S)-N-[(2S,3R,5S)-4,4-difluoro-3-hydroxy-5-[[(2S)-3-methyl-2-(3-pyridin-2-ylpropanoylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-(3-pyridin-2-ylpropanoylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3R,5S)-4,4-difluoro-3-hydroxy-5-[[(2S)-3-methyl-2-(3-pyridin-2-ylpropanoylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-(3-pyridin-2-ylpropanoylamino)butanamide
PubChem CID70091018
Molecular FormulaC44H54F2N6O5
Molecular Weight784.95 g/mol
Exact Mass784.41
IUPAC Name(2S)-N-[(2S,3R,5S)-4,4-difluoro-3-hydroxy-5-[[(2S)-3-methyl-2-(3-pyridin-2-ylpropanoylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-(3-pyridin-2-ylpropanoylamino)butanamide
SMILESCC(C)[C@H](NC(=O)CCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(F)(F)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CCc1ccccn1)C(C)C
InChIInChI=1S/C44H54F2N6O5/c1-29(2)39(51-37(53)23-21-33-19-11-13-25-47-33)42(56)49-35(27-31-15-7-5-8-16-31)41(55)44(45,46)36(28-32-17-9-6-10-18-32)50-43(57)40(30(3)4)52-38(54)24-22-34-20-12-14-26-48-34/h5-20,25-26,29-30,35-36,39-41,55H,21-24,27-28H2,1-4H3,(H,49,56)(H,50,57)(H,51,53)(H,52,54)/t35-,36-,39-,40-,41+/m0/s1
InChIKeyLEYYQXDFRRYLSM-VNJFPKBUSA-N
XLogP4.77
TPSA162.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500784.95
LogP ≤ 54.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(2S,3R,5S)-4,4-difluoro-3-hydroxy-5-[[(2S)-3-methyl-2-(3-pyridin-2-ylpropanoylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-(3-pyridin-2-ylpropanoylamino)butanamide with MolForge

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Related Compounds

(2S)-N-[(2S,3R,5S)-4,4-difluoro-3-hydroxy-5-[[(2S)-3-methyl-2-(3-pyridin-2-ylprop-1-enylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-(3-pyridin-2-ylprop-1-enylamino)butanamide
CID 70059137
(2S)-N-[(2S)-4,4-difluoro-5-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-3-oxo-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanamide
CID 90470040
[(2S,3S,5S)-2,5-bis[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-3-yl] 2,2,2-trifluoroacetate
CID 18655548
(2R)-2-(3-pyridin-2-ylpropanoylamino)propanoic acid
CID 81454532
pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-1-(4-methylphenyl)-4-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-5-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70057327
(2R)-N-[(2S,4R,5S)-4-hydroxy-5-[[(2R)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanamide
CID 100948701
pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18655544
pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3S,4S,5S)-5-amino-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18655529
5,5-difluoro-4-hydroxy-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-8-phenyloctanoic acid
CID 151264085
N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[3-methyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butanamide
CID 6474666
(2S)-N-[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(pyridin-2-ylmethoxyamino)butanamide
CID 18660716
N-(4-hydroxybutan-2-yl)-3-pyridin-2-ylpropanamide
CID 81043461

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R,5S)-4,4-difluoro-3-hydroxy-5-[[(2S)-3-methyl-2-(3-pyridin-2-ylpropanoylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-(3-pyridin-2-ylpropanoylamino)butanamide?
The IUPAC name of (2S)-N-[(2S,3R,5S)-4,4-difluoro-3-hydroxy-5-[[(2S)-3-methyl-2-(3-pyridin-2-ylpropanoylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-(3-pyridin-2-ylpropanoylamino)butanamide (CID 70091018) is (2S)-N-[(2S,3R,5S)-4,4-difluoro-3-hydroxy-5-[[(2S)-3-methyl-2-(3-pyridin-2-ylpropanoylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-(3-pyridin-2-ylpropanoylamino)butanamide.
What is the SMILES notation for (2S)-N-[(2S,3R,5S)-4,4-difluoro-3-hydroxy-5-[[(2S)-3-methyl-2-(3-pyridin-2-ylpropanoylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-(3-pyridin-2-ylpropanoylamino)butanamide?
The canonical SMILES for (2S)-N-[(2S,3R,5S)-4,4-difluoro-3-hydroxy-5-[[(2S)-3-methyl-2-(3-pyridin-2-ylpropanoylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-(3-pyridin-2-ylpropanoylamino)butanamide is CC(C)[C@H](NC(=O)CCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(F)(F)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CCc1ccccn1)C(C)C.
What is the InChIKey of (2S)-N-[(2S,3R,5S)-4,4-difluoro-3-hydroxy-5-[[(2S)-3-methyl-2-(3-pyridin-2-ylpropanoylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-(3-pyridin-2-ylpropanoylamino)butanamide?
The InChIKey is LEYYQXDFRRYLSM-VNJFPKBUSA-N. The full InChI is InChI=1S/C44H54F2N6O5/c1-29(2)39(51-37(53)23-21-33-19-11-13-25-47-33)42(56)49-35(27-31-15-7-5-8-16-31)41(55)44(45,46)36(28-32-17-9-6-10-18-32)50-43(57)40(30(3)4)52-38(54)24-22-34-20-12-14-26-48-34/h5-20,25-26,29-30,35-36,39-41,55H,21-24,27-28H2,1-4H3,(H,49,56)(H,50,57)(H,51,53)(H,52,54)/t35-,36-,39-,40-,41+/m0/s1.
What are the key properties of (2S)-N-[(2S,3R,5S)-4,4-difluoro-3-hydroxy-5-[[(2S)-3-methyl-2-(3-pyridin-2-ylpropanoylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-(3-pyridin-2-ylpropanoylamino)butanamide?
(2S)-N-[(2S,3R,5S)-4,4-difluoro-3-hydroxy-5-[[(2S)-3-methyl-2-(3-pyridin-2-ylpropanoylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-(3-pyridin-2-ylpropanoylamino)butanamide has a molecular weight of 784.95 g/mol, XLogP of 4.77, 21 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3R,5S)-4,4-difluoro-3-hydroxy-5-[[(2S)-3-methyl-2-(3-pyridin-2-ylpropanoylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-(3-pyridin-2-ylpropanoylamino)butanamide is sourced from PubChem (CID 70091018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).