(2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid

C39H45N5O7 — CID 58726045

IUPAC(2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCn1c(C[C@@H](NC(=O)[C@@H](N)CCCCOC(=O)c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)O)cc2ccccc21
InChIInChI=1S/C39H45N5O7/c1-43-29(24-28-17-8-9-19-33(28)43)25-31(41-35(45)30(40)18-10-11-22-51-39(50)27-15-6-3-7-16-27)36(46)42-32(23-26-13-4-2-5-14-26)37(47)44-21-12-20-34(44)38(48)49/h2-9,13-17,19,24,30-32,34H,10-12,18,20-23,25,40H2,1H3,(H,41,45)(H,42,46)(H,48,49)/t30-,31+,32-,34+/m0/s1
InChIKeyKWRCUQJOZRYKMI-BVTPXELJSA-N
MW695.82 g/mol
LogP3.36
Rot. Bonds16

About (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 58726045) has the molecular formula C39H45N5O7 and a molecular weight of 695.82 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID58726045
Molecular FormulaC39H45N5O7
Molecular Weight695.82 g/mol
Exact Mass695.33
IUPAC Name(2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCn1c(C[C@@H](NC(=O)[C@@H](N)CCCCOC(=O)c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)O)cc2ccccc21
InChIInChI=1S/C39H45N5O7/c1-43-29(24-28-17-8-9-19-33(28)43)25-31(41-35(45)30(40)18-10-11-22-51-39(50)27-15-6-3-7-16-27)36(46)42-32(23-26-13-4-2-5-14-26)37(47)44-21-12-20-34(44)38(48)49/h2-9,13-17,19,24,30-32,34H,10-12,18,20-23,25,40H2,1H3,(H,41,45)(H,42,46)(H,48,49)/t30-,31+,32-,34+/m0/s1
InChIKeyKWRCUQJOZRYKMI-BVTPXELJSA-N
XLogP3.36
TPSA173.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.82
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid (CID 58726045) is (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid is Cn1c(C[C@@H](NC(=O)[C@@H](N)CCCCOC(=O)c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)O)cc2ccccc21.
What is the InChIKey of (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KWRCUQJOZRYKMI-BVTPXELJSA-N. The full InChI is InChI=1S/C39H45N5O7/c1-43-29(24-28-17-8-9-19-33(28)43)25-31(41-35(45)30(40)18-10-11-22-51-39(50)27-15-6-3-7-16-27)36(46)42-32(23-26-13-4-2-5-14-26)37(47)44-21-12-20-34(44)38(48)49/h2-9,13-17,19,24,30-32,34H,10-12,18,20-23,25,40H2,1H3,(H,41,45)(H,42,46)(H,48,49)/t30-,31+,32-,34+/m0/s1.
What are the key properties of (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 695.82 g/mol, XLogP of 3.36, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-3-(1-methylindol-2-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58726045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).