(2S)-1-[(2S)-3-methyl-2-[[2-[[(2S)-3-methyl-2-[[2-(4-pyren-1-ylbutanoylamino)acetyl]amino]butanoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carboxylic acid

C39H47N5O7 — CID 101498682

IUPAC(2S)-1-[(2S)-3-methyl-2-[[2-[[(2S)-3-methyl-2-[[2-(4-pyren-1-ylbutanoylamino)acetyl]amino]butanoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](NC(=O)CNC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C39H47N5O7/c1-22(2)35(37(48)41-21-32(47)43-36(23(3)4)38(49)44-19-7-11-29(44)39(50)51)42-31(46)20-40-30(45)12-6-8-24-13-14-27-16-15-25-9-5-10-26-17-18-28(24)34(27)33(25)26/h5,9-10,13-18,22-23,29,35-36H,6-8,11-12,19-21H2,1-4H3,(H,40,45)(H,41,48)(H,42,46)(H,43,47)(H,50,51)/t29-,35-,36-/m0/s1
InChIKeyQOEZFJZXVHGGFG-PGCXCKJESA-N
MW697.83 g/mol
LogP3.50
Rot. Bonds15

About (2S)-1-[(2S)-3-methyl-2-[[2-[[(2S)-3-methyl-2-[[2-(4-pyren-1-ylbutanoylamino)acetyl]amino]butanoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-3-methyl-2-[[2-[[(2S)-3-methyl-2-[[2-(4-pyren-1-ylbutanoylamino)acetyl]amino]butanoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 101498682) has the molecular formula C39H47N5O7 and a molecular weight of 697.83 g/mol. Its IUPAC name is (2S)-1-[(2S)-3-methyl-2-[[2-[[(2S)-3-methyl-2-[[2-(4-pyren-1-ylbutanoylamino)acetyl]amino]butanoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-3-methyl-2-[[2-[[(2S)-3-methyl-2-[[2-(4-pyren-1-ylbutanoylamino)acetyl]amino]butanoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
PubChem CID101498682
Molecular FormulaC39H47N5O7
Molecular Weight697.83 g/mol
Exact Mass697.35
IUPAC Name(2S)-1-[(2S)-3-methyl-2-[[2-[[(2S)-3-methyl-2-[[2-(4-pyren-1-ylbutanoylamino)acetyl]amino]butanoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](NC(=O)CNC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C39H47N5O7/c1-22(2)35(37(48)41-21-32(47)43-36(23(3)4)38(49)44-19-7-11-29(44)39(50)51)42-31(46)20-40-30(45)12-6-8-24-13-14-27-16-15-25-9-5-10-26-17-18-28(24)34(27)33(25)26/h5,9-10,13-18,22-23,29,35-36H,6-8,11-12,19-21H2,1-4H3,(H,40,45)(H,41,48)(H,42,46)(H,43,47)(H,50,51)/t29-,35-,36-/m0/s1
InChIKeyQOEZFJZXVHGGFG-PGCXCKJESA-N
XLogP3.50
TPSA174.01 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.83
LogP ≤ 53.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18479952
1-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 23320429
1-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 18492387
(2S)-1-[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 10141260
(2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-1-[(2S)-1-[6-(4-pyren-1-ylbutanoylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 101383467
(2S)-1-(2-benzamido-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 135315648
(2S)-1-[(2S)-2-benzamido-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 126678475
2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 122398029
(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 71361833
2-[[2-[[2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 19867878
(2R)-1-[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 119371080
1-[2-[2-(chloroamino)propanoylamino]-3-methylbutanoyl]-N-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
CID 89078591

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3-methyl-2-[[2-[[(2S)-3-methyl-2-[[2-(4-pyren-1-ylbutanoylamino)acetyl]amino]butanoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-3-methyl-2-[[2-[[(2S)-3-methyl-2-[[2-(4-pyren-1-ylbutanoylamino)acetyl]amino]butanoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carboxylic acid (CID 101498682) is (2S)-1-[(2S)-3-methyl-2-[[2-[[(2S)-3-methyl-2-[[2-(4-pyren-1-ylbutanoylamino)acetyl]amino]butanoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-3-methyl-2-[[2-[[(2S)-3-methyl-2-[[2-(4-pyren-1-ylbutanoylamino)acetyl]amino]butanoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-3-methyl-2-[[2-[[(2S)-3-methyl-2-[[2-(4-pyren-1-ylbutanoylamino)acetyl]amino]butanoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carboxylic acid is CC(C)[C@H](NC(=O)CNC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C.
What is the InChIKey of (2S)-1-[(2S)-3-methyl-2-[[2-[[(2S)-3-methyl-2-[[2-(4-pyren-1-ylbutanoylamino)acetyl]amino]butanoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QOEZFJZXVHGGFG-PGCXCKJESA-N. The full InChI is InChI=1S/C39H47N5O7/c1-22(2)35(37(48)41-21-32(47)43-36(23(3)4)38(49)44-19-7-11-29(44)39(50)51)42-31(46)20-40-30(45)12-6-8-24-13-14-27-16-15-25-9-5-10-26-17-18-28(24)34(27)33(25)26/h5,9-10,13-18,22-23,29,35-36H,6-8,11-12,19-21H2,1-4H3,(H,40,45)(H,41,48)(H,42,46)(H,43,47)(H,50,51)/t29-,35-,36-/m0/s1.
What are the key properties of (2S)-1-[(2S)-3-methyl-2-[[2-[[(2S)-3-methyl-2-[[2-(4-pyren-1-ylbutanoylamino)acetyl]amino]butanoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-3-methyl-2-[[2-[[(2S)-3-methyl-2-[[2-(4-pyren-1-ylbutanoylamino)acetyl]amino]butanoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 697.83 g/mol, XLogP of 3.50, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-3-methyl-2-[[2-[[(2S)-3-methyl-2-[[2-(4-pyren-1-ylbutanoylamino)acetyl]amino]butanoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 101498682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).