(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

C44H54F2N6O3 — CID 70059137

IUPAC(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
SMILESCC(C)[C@H](NC=CCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(F)(F)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC=CCc1ccccn1)C(C)C
InChIInChI=1S/C44H54F2N6O3/c1-31(2)39(49-27-15-23-35-21-11-13-25-47-35)42(54)51-37(29-33-17-7-5-8-18-33)41(53)44(45,46)38(30-34-19-9-6-10-20-34)52-43(55)40(32(3)4)50-28-16-24-36-22-12-14-26-48-36/h5-22,25-28,31-32,37-41,49-50,53H,23-24,29-30H2,1-4H3,(H,51,54)(H,52,55)/t37-,38-,39-,40-,41+/m0/s1
InChIKeyRTKHKTDOGPSLIW-CCGZTEOWSA-N
MW752.95 g/mol
LogP5.97
Rot. Bonds21

About (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

(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 (PubChem CID 70059137) has the molecular formula C44H54F2N6O3 and a molecular weight of 752.95 g/mol. Its IUPAC name is (2S)-N-[(2S,3R,5S)-4,4-difluoro-3-hydroxy-5-[[(2S)-3-methyl-2-(3-pyridin-2-ylprop-1-enylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-(3-pyridin-2-ylprop-1-enylamino)butanamide.

Molecular Properties

Compound Name(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
PubChem CID70059137
Molecular FormulaC44H54F2N6O3
Molecular Weight752.95 g/mol
Exact Mass752.42
IUPAC Name(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
SMILESCC(C)[C@H](NC=CCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(F)(F)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC=CCc1ccccn1)C(C)C
InChIInChI=1S/C44H54F2N6O3/c1-31(2)39(49-27-15-23-35-21-11-13-25-47-35)42(54)51-37(29-33-17-7-5-8-18-33)41(53)44(45,46)38(30-34-19-9-6-10-20-34)52-43(55)40(32(3)4)50-28-16-24-36-22-12-14-26-48-36/h5-22,25-28,31-32,37-41,49-50,53H,23-24,29-30H2,1-4H3,(H,51,54)(H,52,55)/t37-,38-,39-,40-,41+/m0/s1
InChIKeyRTKHKTDOGPSLIW-CCGZTEOWSA-N
XLogP5.97
TPSA128.27 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.95
LogP ≤ 55.97
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-ylprop-1-enylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-(3-pyridin-2-ylprop-1-enylamino)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-ylpropanoylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-(3-pyridin-2-ylpropanoylamino)butanamide
CID 70091018
(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
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
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
(2S)-N-[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(pyridin-2-ylmethoxyamino)butanamide
CID 18660716
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
N-[(3S)-3-amino-1-phenylpentan-2-yl]-2-formamido-3-methylbutanamide
CID 130374047
pyridin-3-ylmethyl N-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 18655512
N-[(2S)-1-[[(2S,3S)-4-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
CID 6539265

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-ylprop-1-enylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-(3-pyridin-2-ylprop-1-enylamino)butanamide?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@H](NC=CCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(F)(F)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC=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-ylprop-1-enylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-(3-pyridin-2-ylprop-1-enylamino)butanamide?
The InChIKey is RTKHKTDOGPSLIW-CCGZTEOWSA-N. The full InChI is InChI=1S/C44H54F2N6O3/c1-31(2)39(49-27-15-23-35-21-11-13-25-47-35)42(54)51-37(29-33-17-7-5-8-18-33)41(53)44(45,46)38(30-34-19-9-6-10-20-34)52-43(55)40(32(3)4)50-28-16-24-36-22-12-14-26-48-36/h5-22,25-28,31-32,37-41,49-50,53H,23-24,29-30H2,1-4H3,(H,51,54)(H,52,55)/t37-,38-,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-ylprop-1-enylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-(3-pyridin-2-ylprop-1-enylamino)butanamide?
(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 has a molecular weight of 752.95 g/mol, XLogP of 5.97, 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-ylprop-1-enylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-(3-pyridin-2-ylprop-1-enylamino)butanamide is sourced from PubChem (CID 70059137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).