N-[1-[[(2S,3S)-3-amino-5-[[(2S)-1-(2,4-difluorophenoxy)-3-methylbutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-(3-methylbutanoylamino)pentanamide

C38H57F2N5O5 — CID 122447467

IUPACN-[1-[[(2S,3S)-3-amino-5-[[(2S)-1-(2,4-difluorophenoxy)-3-methylbutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-(3-methylbutanoylamino)pentanamide
SMILESCC(C)CC(=O)NC(CC(C)C)C(=O)NC(C(=O)N[C@@H](Cc1ccccc1)[C@@H](N)CC(=O)N[C@H](COc1ccc(F)cc1F)C(C)C)C(C)C
InChIInChI=1S/C38H57F2N5O5/c1-22(2)16-31(42-34(46)17-23(3)4)37(48)45-36(25(7)8)38(49)44-30(18-26-12-10-9-11-13-26)29(41)20-35(47)43-32(24(5)6)21-50-33-15-14-27(39)19-28(33)40/h9-15,19,22-25,29-32,36H,16-18,20-21,41H2,1-8H3,(H,42,46)(H,43,47)(H,44,49)(H,45,48)/t29-,30-,31?,32+,36?/m0/s1
InChIKeyMDFWERJPEZHESK-UHEKDTKTSA-N
MW701.90 g/mol
LogP4.65
Rot. Bonds20

About N-[1-[[(2S,3S)-3-amino-5-[[(2S)-1-(2,4-difluorophenoxy)-3-methylbutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-(3-methylbutanoylamino)pentanamide

N-[1-[[(2S,3S)-3-amino-5-[[(2S)-1-(2,4-difluorophenoxy)-3-methylbutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-(3-methylbutanoylamino)pentanamide (PubChem CID 122447467) has the molecular formula C38H57F2N5O5 and a molecular weight of 701.90 g/mol. Its IUPAC name is N-[1-[[(2S,3S)-3-amino-5-[[(2S)-1-(2,4-difluorophenoxy)-3-methylbutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-(3-methylbutanoylamino)pentanamide.

Molecular Properties

Compound NameN-[1-[[(2S,3S)-3-amino-5-[[(2S)-1-(2,4-difluorophenoxy)-3-methylbutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-(3-methylbutanoylamino)pentanamide
PubChem CID122447467
Molecular FormulaC38H57F2N5O5
Molecular Weight701.90 g/mol
Exact Mass701.43
IUPAC NameN-[1-[[(2S,3S)-3-amino-5-[[(2S)-1-(2,4-difluorophenoxy)-3-methylbutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-(3-methylbutanoylamino)pentanamide
SMILESCC(C)CC(=O)NC(CC(C)C)C(=O)NC(C(=O)N[C@@H](Cc1ccccc1)[C@@H](N)CC(=O)N[C@H](COc1ccc(F)cc1F)C(C)C)C(C)C
InChIInChI=1S/C38H57F2N5O5/c1-22(2)16-31(42-34(46)17-23(3)4)37(48)45-36(25(7)8)38(49)44-30(18-26-12-10-9-11-13-26)29(41)20-35(47)43-32(24(5)6)21-50-33-15-14-27(39)19-28(33)40/h9-15,19,22-25,29-32,36H,16-18,20-21,41H2,1-8H3,(H,42,46)(H,43,47)(H,44,49)(H,45,48)/t29-,30-,31?,32+,36?/m0/s1
InChIKeyMDFWERJPEZHESK-UHEKDTKTSA-N
XLogP4.65
TPSA151.65 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.90
LogP ≤ 54.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze N-[1-[[(2S,3S)-3-amino-5-[[(2S)-1-(2,4-difluorophenoxy)-3-methylbutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-(3-methylbutanoylamino)pentanamide with MolForge

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Launch Full Analysis

Related Compounds

2-[[(2S,3S)-2-[[(3S,4S)-3-amino-4-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 121342256
(2S)-N-[(2S)-1-[[(2S,3S)-3-amino-5-[[(2R)-3-methyl-1-pyridin-3-yloxybutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-(3-methylpentanoylamino)pentanamide
CID 122470274
2-[[2-[[3-hydroxy-4-[[3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 123807497
2-[[(2S,3S)-2-[[(3S,4S)-3-amino-4-[[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 121342216
2-[[(2S,3S)-2-[[3-amino-4-[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 121342248
(3S,4S)-3-amino-4-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-2-[(2S)-3-methyl-1-pyridin-3-yloxybutan-2-yl]-5-phenylpentanamide
CID 140717620
(2S)-2-[[(2S,3S)-2-[[3-amino-4-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 122447454
methyl (2S)-2-[[(2S)-2-[[(3S,4S)-3-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 122470269
(3S)-2-[(1S,2S)-1-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-3-phenylpropyl]-N'-pentan-3-yl-3-propan-2-ylbutanediamide
CID 140682654
(2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-amino-4-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 122447451
2-[[(2S,3S)-2-[[(3S,4S)-3-amino-4-[[3-methyl-2-[[2-(2,4,5-trifluoro-3-methoxyphenyl)acetyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 121342189
4-methyl-2-(3-methylbutanoylamino)-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]pentanamide
CID 123512193

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2S,3S)-3-amino-5-[[(2S)-1-(2,4-difluorophenoxy)-3-methylbutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-(3-methylbutanoylamino)pentanamide?
The IUPAC name of N-[1-[[(2S,3S)-3-amino-5-[[(2S)-1-(2,4-difluorophenoxy)-3-methylbutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-(3-methylbutanoylamino)pentanamide (CID 122447467) is N-[1-[[(2S,3S)-3-amino-5-[[(2S)-1-(2,4-difluorophenoxy)-3-methylbutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-(3-methylbutanoylamino)pentanamide.
What is the SMILES notation for N-[1-[[(2S,3S)-3-amino-5-[[(2S)-1-(2,4-difluorophenoxy)-3-methylbutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-(3-methylbutanoylamino)pentanamide?
The canonical SMILES for N-[1-[[(2S,3S)-3-amino-5-[[(2S)-1-(2,4-difluorophenoxy)-3-methylbutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-(3-methylbutanoylamino)pentanamide is CC(C)CC(=O)NC(CC(C)C)C(=O)NC(C(=O)N[C@@H](Cc1ccccc1)[C@@H](N)CC(=O)N[C@H](COc1ccc(F)cc1F)C(C)C)C(C)C.
What is the InChIKey of N-[1-[[(2S,3S)-3-amino-5-[[(2S)-1-(2,4-difluorophenoxy)-3-methylbutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-(3-methylbutanoylamino)pentanamide?
The InChIKey is MDFWERJPEZHESK-UHEKDTKTSA-N. The full InChI is InChI=1S/C38H57F2N5O5/c1-22(2)16-31(42-34(46)17-23(3)4)37(48)45-36(25(7)8)38(49)44-30(18-26-12-10-9-11-13-26)29(41)20-35(47)43-32(24(5)6)21-50-33-15-14-27(39)19-28(33)40/h9-15,19,22-25,29-32,36H,16-18,20-21,41H2,1-8H3,(H,42,46)(H,43,47)(H,44,49)(H,45,48)/t29-,30-,31?,32+,36?/m0/s1.
What are the key properties of N-[1-[[(2S,3S)-3-amino-5-[[(2S)-1-(2,4-difluorophenoxy)-3-methylbutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-(3-methylbutanoylamino)pentanamide?
N-[1-[[(2S,3S)-3-amino-5-[[(2S)-1-(2,4-difluorophenoxy)-3-methylbutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-(3-methylbutanoylamino)pentanamide has a molecular weight of 701.90 g/mol, XLogP of 4.65, 20 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2S,3S)-3-amino-5-[[(2S)-1-(2,4-difluorophenoxy)-3-methylbutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-(3-methylbutanoylamino)pentanamide is sourced from PubChem (CID 122447467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).