(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

C44H54F2N8O5 — CID 90470040

IUPAC(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
SMILESCC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)NC(Cc1ccccc1)C(F)(F)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C
InChIInChI=1S/C44H54F2N8O5/c1-29(2)37(51-42(58)53(5)27-33-21-13-15-23-47-33)40(56)49-35(25-31-17-9-7-10-18-31)39(55)44(45,46)36(26-32-19-11-8-12-20-32)50-41(57)38(30(3)4)52-43(59)54(6)28-34-22-14-16-24-48-34/h7-24,29-30,35-38H,25-28H2,1-6H3,(H,49,56)(H,50,57)(H,51,58)(H,52,59)/t35-,36?,37-,38-/m0/s1
InChIKeyJTDUYNAHHZIVPJ-ZNJJWNFJSA-N
MW812.96 g/mol
LogP5.17
Rot. Bonds19

About (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

(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 (PubChem CID 90470040) has the molecular formula C44H54F2N8O5 and a molecular weight of 812.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90470040
Molecular FormulaC44H54F2N8O5
Molecular Weight812.96 g/mol
Exact Mass812.42
IUPAC Name(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
SMILESCC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)NC(Cc1ccccc1)C(F)(F)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C
InChIInChI=1S/C44H54F2N8O5/c1-29(2)37(51-42(58)53(5)27-33-21-13-15-23-47-33)40(56)49-35(25-31-17-9-7-10-18-31)39(55)44(45,46)36(26-32-19-11-8-12-20-32)50-41(57)38(30(3)4)52-43(59)54(6)28-34-22-14-16-24-48-34/h7-24,29-30,35-38H,25-28H2,1-6H3,(H,49,56)(H,50,57)(H,51,58)(H,52,59)/t35-,36?,37-,38-/m0/s1
InChIKeyJTDUYNAHHZIVPJ-ZNJJWNFJSA-N
XLogP5.17
TPSA165.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.96
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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)-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 78967862
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
(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
3-methyl-2-[[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid
CID 65223176
2-methyl-3-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 55105026
(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
pyridin-3-ylmethyl N-[1-[[4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 57285361
(2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]butanamide
CID 10530197
pyridin-3-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S,3S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]pentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 18655598
3-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-methyl-1-(pyridin-2-ylmethyl)urea
CID 86841638
3-methyl-2-[methyl(pyridin-2-ylmethyl)carbamoyl]butanoic acid
CID 115186252

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)NC(Cc1ccccc1)C(F)(F)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C.
What is the InChIKey of (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?
The InChIKey is JTDUYNAHHZIVPJ-ZNJJWNFJSA-N. The full InChI is InChI=1S/C44H54F2N8O5/c1-29(2)37(51-42(58)53(5)27-33-21-13-15-23-47-33)40(56)49-35(25-31-17-9-7-10-18-31)39(55)44(45,46)36(26-32-19-11-8-12-20-32)50-41(57)38(30(3)4)52-43(59)54(6)28-34-22-14-16-24-48-34/h7-24,29-30,35-38H,25-28H2,1-6H3,(H,49,56)(H,50,57)(H,51,58)(H,52,59)/t35-,36?,37-,38-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 812.96 g/mol, XLogP of 5.17, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90470040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).