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

C35H49Cl2N5O7 — CID 121342216

IUPAC2-[[(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
SMILESCC[C@H](C)[C@H](NC(=O)C[C@H](N)C(Cc1ccccc1)NC(=O)C(NC(=O)COc1ccc(Cl)cc1Cl)C(C)C)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C35H49Cl2N5O7/c1-7-21(6)32(34(46)42-31(20(4)5)35(47)48)40-28(43)17-25(38)26(15-22-11-9-8-10-12-22)39-33(45)30(19(2)3)41-29(44)18-49-27-14-13-23(36)16-24(27)37/h8-14,16,19-21,25-26,30-32H,7,15,17-18,38H2,1-6H3,(H,39,45)(H,40,43)(H,41,44)(H,42,46)(H,47,48)/t21-,25-,26?,30?,31?,32-/m0/s1
InChIKeyFBNDMYWYWYEJFX-UFPBOIAXSA-N
MW722.71 g/mol
LogP3.71
Rot. Bonds19

About 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

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 (PubChem CID 121342216) has the molecular formula C35H49Cl2N5O7 and a molecular weight of 722.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID121342216
Molecular FormulaC35H49Cl2N5O7
Molecular Weight722.71 g/mol
Exact Mass721.30
IUPAC Name2-[[(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
SMILESCC[C@H](C)[C@H](NC(=O)C[C@H](N)C(Cc1ccccc1)NC(=O)C(NC(=O)COc1ccc(Cl)cc1Cl)C(C)C)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C35H49Cl2N5O7/c1-7-21(6)32(34(46)42-31(20(4)5)35(47)48)40-28(43)17-25(38)26(15-22-11-9-8-10-12-22)39-33(45)30(19(2)3)41-29(44)18-49-27-14-13-23(36)16-24(27)37/h8-14,16,19-21,25-26,30-32H,7,15,17-18,38H2,1-6H3,(H,39,45)(H,40,43)(H,41,44)(H,42,46)(H,47,48)/t21-,25-,26?,30?,31?,32-/m0/s1
InChIKeyFBNDMYWYWYEJFX-UFPBOIAXSA-N
XLogP3.71
TPSA188.95 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.71
LogP ≤ 53.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

(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
(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
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
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
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
(2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-amino-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 126689505
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-hydroxy-4-[[2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 129035639
(2S)-2-[[(2S,3S)-2-[[3-hydroxy-4-[[(2S)-2-[[2-(2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 118293222
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
(2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[2-(3-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 73053973
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](C)[C@H](NC(=O)C[C@H](N)C(Cc1ccccc1)NC(=O)C(NC(=O)COc1ccc(Cl)cc1Cl)C(C)C)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 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?
The InChIKey is FBNDMYWYWYEJFX-UFPBOIAXSA-N. The full InChI is InChI=1S/C35H49Cl2N5O7/c1-7-21(6)32(34(46)42-31(20(4)5)35(47)48)40-28(43)17-25(38)26(15-22-11-9-8-10-12-22)39-33(45)30(19(2)3)41-29(44)18-49-27-14-13-23(36)16-24(27)37/h8-14,16,19-21,25-26,30-32H,7,15,17-18,38H2,1-6H3,(H,39,45)(H,40,43)(H,41,44)(H,42,46)(H,47,48)/t21-,25-,26?,30?,31?,32-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 722.71 g/mol, XLogP of 3.71, 19 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121342216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).