2-[[2-[[2-[[1-(2,5-diaminopentanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid

C31H50N6O7 — CID 145335630

IUPAC2-[[2-[[2-[[1-(2,5-diaminopentanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(N)CCCN)C(C)(C)C)C(=O)O
InChIInChI=1S/C31H50N6O7/c1-18(2)16-23(30(43)44)35-28(41)25(31(3,4)5)36-26(39)22(17-19-10-12-20(38)13-11-19)34-27(40)24-9-7-15-37(24)29(42)21(33)8-6-14-32/h10-13,18,21-25,38H,6-9,14-17,32-33H2,1-5H3,(H,34,40)(H,35,41)(H,36,39)(H,43,44)
InChIKeyJPRJDAFZHBFNHZ-UHFFFAOYSA-N
MW618.78 g/mol
LogP0.62
Rot. Bonds15

About 2-[[2-[[2-[[1-(2,5-diaminopentanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid

2-[[2-[[2-[[1-(2,5-diaminopentanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid (PubChem CID 145335630) has the molecular formula C31H50N6O7 and a molecular weight of 618.78 g/mol. Its IUPAC name is 2-[[2-[[2-[[1-(2,5-diaminopentanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[1-(2,5-diaminopentanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid
PubChem CID145335630
Molecular FormulaC31H50N6O7
Molecular Weight618.78 g/mol
Exact Mass618.37
IUPAC Name2-[[2-[[2-[[1-(2,5-diaminopentanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(N)CCCN)C(C)(C)C)C(=O)O
InChIInChI=1S/C31H50N6O7/c1-18(2)16-23(30(43)44)35-28(41)25(31(3,4)5)36-26(39)22(17-19-10-12-20(38)13-11-19)34-27(40)24-9-7-15-37(24)29(42)21(33)8-6-14-32/h10-13,18,21-25,38H,6-9,14-17,32-33H2,1-5H3,(H,34,40)(H,35,41)(H,36,39)(H,43,44)
InChIKeyJPRJDAFZHBFNHZ-UHFFFAOYSA-N
XLogP0.62
TPSA217.18 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 50.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[2-[[1-(2,5-diaminopentanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[[6-amino-2-[[1-[6-amino-2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 18378121
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 14681104
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-(5-aminopentanoylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
CID 46837503
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 10054605
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 175987662
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 10327815
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 18300314
2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18298644
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 10168445
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 11216816
2-[[1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18307739
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[5-(propan-2-ylamino)pentanoylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid
CID 46866527

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[1-(2,5-diaminopentanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[[1-(2,5-diaminopentanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid (CID 145335630) is 2-[[2-[[2-[[1-(2,5-diaminopentanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[[1-(2,5-diaminopentanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[[1-(2,5-diaminopentanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(N)CCCN)C(C)(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[[1-(2,5-diaminopentanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is JPRJDAFZHBFNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N6O7/c1-18(2)16-23(30(43)44)35-28(41)25(31(3,4)5)36-26(39)22(17-19-10-12-20(38)13-11-19)34-27(40)24-9-7-15-37(24)29(42)21(33)8-6-14-32/h10-13,18,21-25,38H,6-9,14-17,32-33H2,1-5H3,(H,34,40)(H,35,41)(H,36,39)(H,43,44).
What are the key properties of 2-[[2-[[2-[[1-(2,5-diaminopentanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid?
2-[[2-[[2-[[1-(2,5-diaminopentanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 618.78 g/mol, XLogP of 0.62, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[1-(2,5-diaminopentanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 145335630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).