(2S)-2-[[4-[1-amino-2-(1H-pyrrol-2-yl)propyl]benzoyl]amino]-5-[(1-methylpyrrol-2-yl)methylamino]pentanoic acid

C25H33N5O3 — CID 90822588

IUPAC(2S)-2-[[4-[1-amino-2-(1H-pyrrol-2-yl)propyl]benzoyl]amino]-5-[(1-methylpyrrol-2-yl)methylamino]pentanoic acid
SMILESCC(c1ccc[nH]1)C(N)c1ccc(C(=O)N[C@@H](CCCNCc2cccn2C)C(=O)O)cc1
InChIInChI=1S/C25H33N5O3/c1-17(21-7-4-14-28-21)23(26)18-9-11-19(12-10-18)24(31)29-22(25(32)33)8-3-13-27-16-20-6-5-15-30(20)2/h4-7,9-12,14-15,17,22-23,27-28H,3,8,13,16,26H2,1-2H3,(H,29,31)(H,32,33)/t17?,22-,23?/m0/s1
InChIKeyGOGUCTMZFJGMQG-ZVSMTPAHSA-N
MW451.57 g/mol
LogP2.91
Rot. Bonds12

About (2S)-2-[[4-[1-amino-2-(1H-pyrrol-2-yl)propyl]benzoyl]amino]-5-[(1-methylpyrrol-2-yl)methylamino]pentanoic acid

(2S)-2-[[4-[1-amino-2-(1H-pyrrol-2-yl)propyl]benzoyl]amino]-5-[(1-methylpyrrol-2-yl)methylamino]pentanoic acid (PubChem CID 90822588) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is (2S)-2-[[4-[1-amino-2-(1H-pyrrol-2-yl)propyl]benzoyl]amino]-5-[(1-methylpyrrol-2-yl)methylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[1-amino-2-(1H-pyrrol-2-yl)propyl]benzoyl]amino]-5-[(1-methylpyrrol-2-yl)methylamino]pentanoic acid
PubChem CID90822588
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Name(2S)-2-[[4-[1-amino-2-(1H-pyrrol-2-yl)propyl]benzoyl]amino]-5-[(1-methylpyrrol-2-yl)methylamino]pentanoic acid
SMILESCC(c1ccc[nH]1)C(N)c1ccc(C(=O)N[C@@H](CCCNCc2cccn2C)C(=O)O)cc1
InChIInChI=1S/C25H33N5O3/c1-17(21-7-4-14-28-21)23(26)18-9-11-19(12-10-18)24(31)29-22(25(32)33)8-3-13-27-16-20-6-5-15-30(20)2/h4-7,9-12,14-15,17,22-23,27-28H,3,8,13,16,26H2,1-2H3,(H,29,31)(H,32,33)/t17?,22-,23?/m0/s1
InChIKeyGOGUCTMZFJGMQG-ZVSMTPAHSA-N
XLogP2.91
TPSA125.17 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 52.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[1-amino-2-(1H-pyrrol-2-yl)propyl]benzoyl]amino]-5-[(1-methylpyrrol-2-yl)methylamino]pentanoic acid?
The IUPAC name of (2S)-2-[[4-[1-amino-2-(1H-pyrrol-2-yl)propyl]benzoyl]amino]-5-[(1-methylpyrrol-2-yl)methylamino]pentanoic acid (CID 90822588) is (2S)-2-[[4-[1-amino-2-(1H-pyrrol-2-yl)propyl]benzoyl]amino]-5-[(1-methylpyrrol-2-yl)methylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[4-[1-amino-2-(1H-pyrrol-2-yl)propyl]benzoyl]amino]-5-[(1-methylpyrrol-2-yl)methylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[[4-[1-amino-2-(1H-pyrrol-2-yl)propyl]benzoyl]amino]-5-[(1-methylpyrrol-2-yl)methylamino]pentanoic acid is CC(c1ccc[nH]1)C(N)c1ccc(C(=O)N[C@@H](CCCNCc2cccn2C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-[1-amino-2-(1H-pyrrol-2-yl)propyl]benzoyl]amino]-5-[(1-methylpyrrol-2-yl)methylamino]pentanoic acid?
The InChIKey is GOGUCTMZFJGMQG-ZVSMTPAHSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-17(21-7-4-14-28-21)23(26)18-9-11-19(12-10-18)24(31)29-22(25(32)33)8-3-13-27-16-20-6-5-15-30(20)2/h4-7,9-12,14-15,17,22-23,27-28H,3,8,13,16,26H2,1-2H3,(H,29,31)(H,32,33)/t17?,22-,23?/m0/s1.
What are the key properties of (2S)-2-[[4-[1-amino-2-(1H-pyrrol-2-yl)propyl]benzoyl]amino]-5-[(1-methylpyrrol-2-yl)methylamino]pentanoic acid?
(2S)-2-[[4-[1-amino-2-(1H-pyrrol-2-yl)propyl]benzoyl]amino]-5-[(1-methylpyrrol-2-yl)methylamino]pentanoic acid has a molecular weight of 451.57 g/mol, XLogP of 2.91, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[1-amino-2-(1H-pyrrol-2-yl)propyl]benzoyl]amino]-5-[(1-methylpyrrol-2-yl)methylamino]pentanoic acid is sourced from PubChem (CID 90822588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).