2-[[3-[1-[4-[formyl(methyl)amino]-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C27H41N3O5 — CID 146510131

IUPAC2-[[3-[1-[4-[formyl(methyl)amino]-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
SMILESCCC(C)C(CCC(=O)N1CCCC1CC(C)C(=O)NC(Cc1ccccc1)C(=O)O)N(C)C=O
InChIInChI=1S/C27H41N3O5/c1-5-19(2)24(29(4)18-31)13-14-25(32)30-15-9-12-22(30)16-20(3)26(33)28-23(27(34)35)17-21-10-7-6-8-11-21/h6-8,10-11,18-20,22-24H,5,9,12-17H2,1-4H3,(H,28,33)(H,34,35)
InChIKeyCRFPYRBWIJQMMR-UHFFFAOYSA-N
MW487.64 g/mol
LogP3.10
Rot. Bonds14

About 2-[[3-[1-[4-[formyl(methyl)amino]-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid

2-[[3-[1-[4-[formyl(methyl)amino]-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 146510131) has the molecular formula C27H41N3O5 and a molecular weight of 487.64 g/mol. Its IUPAC name is 2-[[3-[1-[4-[formyl(methyl)amino]-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[3-[1-[4-[formyl(methyl)amino]-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
PubChem CID146510131
Molecular FormulaC27H41N3O5
Molecular Weight487.64 g/mol
Exact Mass487.30
IUPAC Name2-[[3-[1-[4-[formyl(methyl)amino]-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
SMILESCCC(C)C(CCC(=O)N1CCCC1CC(C)C(=O)NC(Cc1ccccc1)C(=O)O)N(C)C=O
InChIInChI=1S/C27H41N3O5/c1-5-19(2)24(29(4)18-31)13-14-25(32)30-15-9-12-22(30)16-20(3)26(33)28-23(27(34)35)17-21-10-7-6-8-11-21/h6-8,10-11,18-20,22-24H,5,9,12-17H2,1-4H3,(H,28,33)(H,34,35)
InChIKeyCRFPYRBWIJQMMR-UHFFFAOYSA-N
XLogP3.10
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[formyl(methyl)amino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 88968163
3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2R)-1-phenylpropan-2-yl]propanamide
CID 177180781
(2R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-methyl-3-[(2S)-1-[(4R,5S)-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]propanamide
CID 135219581
4-[(2-amino-3-methylpentanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 18293704
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18297262
4-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 18297111
2-[[3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 129041449
(2S)-2-[[(2R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl(4-methylpent-1-en-2-yl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 156544694
1-[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 85165337
(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 71111448
2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18296897
N-[2-[[3-methoxy-5-methyl-1-[(2S)-2-[2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide
CID 172566077

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-[4-[formyl(methyl)amino]-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[3-[1-[4-[formyl(methyl)amino]-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 146510131) is 2-[[3-[1-[4-[formyl(methyl)amino]-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[3-[1-[4-[formyl(methyl)amino]-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[3-[1-[4-[formyl(methyl)amino]-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid is CCC(C)C(CCC(=O)N1CCCC1CC(C)C(=O)NC(Cc1ccccc1)C(=O)O)N(C)C=O.
What is the InChIKey of 2-[[3-[1-[4-[formyl(methyl)amino]-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is CRFPYRBWIJQMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O5/c1-5-19(2)24(29(4)18-31)13-14-25(32)30-15-9-12-22(30)16-20(3)26(33)28-23(27(34)35)17-21-10-7-6-8-11-21/h6-8,10-11,18-20,22-24H,5,9,12-17H2,1-4H3,(H,28,33)(H,34,35).
What are the key properties of 2-[[3-[1-[4-[formyl(methyl)amino]-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
2-[[3-[1-[4-[formyl(methyl)amino]-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 487.64 g/mol, XLogP of 3.10, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-[4-[formyl(methyl)amino]-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 146510131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).