3-[[(2S)-1-(5-carbamimidoyl-1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

C24H25N5O4 — CID 10575410

IUPAC3-[[(2S)-1-(5-carbamimidoyl-1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILES[H]/N=C(\N)c1ccc2[nH]c(C(=O)N3CCC[C@H]3C(=O)NC(CC(=O)O)c3ccccc3)cc2c1
InChIInChI=1S/C24H25N5O4/c25-22(26)15-8-9-17-16(11-15)12-19(27-17)24(33)29-10-4-7-20(29)23(32)28-18(13-21(30)31)14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,18,20,27H,4,7,10,13H2,(H3,25,26)(H,28,32)(H,30,31)/t18?,20-/m0/s1
InChIKeyJSPYGRQPUPDEET-IJHRGXPZSA-N
MW447.50 g/mol
LogP2.39
Rot. Bonds7

About 3-[[(2S)-1-(5-carbamimidoyl-1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

3-[[(2S)-1-(5-carbamimidoyl-1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 10575410) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is 3-[[(2S)-1-(5-carbamimidoyl-1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[(2S)-1-(5-carbamimidoyl-1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID10575410
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Name3-[[(2S)-1-(5-carbamimidoyl-1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILES[H]/N=C(\N)c1ccc2[nH]c(C(=O)N3CCC[C@H]3C(=O)NC(CC(=O)O)c3ccccc3)cc2c1
InChIInChI=1S/C24H25N5O4/c25-22(26)15-8-9-17-16(11-15)12-19(27-17)24(33)29-10-4-7-20(29)23(32)28-18(13-21(30)31)14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,18,20,27H,4,7,10,13H2,(H3,25,26)(H,28,32)(H,30,31)/t18?,20-/m0/s1
InChIKeyJSPYGRQPUPDEET-IJHRGXPZSA-N
XLogP2.39
TPSA152.37 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-(5-carbamimidoyl-1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[(2S)-1-(5-carbamimidoyl-1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (CID 10575410) is 3-[[(2S)-1-(5-carbamimidoyl-1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[(2S)-1-(5-carbamimidoyl-1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[(2S)-1-(5-carbamimidoyl-1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is [H]/N=C(\N)c1ccc2[nH]c(C(=O)N3CCC[C@H]3C(=O)NC(CC(=O)O)c3ccccc3)cc2c1.
What is the InChIKey of 3-[[(2S)-1-(5-carbamimidoyl-1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is JSPYGRQPUPDEET-IJHRGXPZSA-N. The full InChI is InChI=1S/C24H25N5O4/c25-22(26)15-8-9-17-16(11-15)12-19(27-17)24(33)29-10-4-7-20(29)23(32)28-18(13-21(30)31)14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,18,20,27H,4,7,10,13H2,(H3,25,26)(H,28,32)(H,30,31)/t18?,20-/m0/s1.
What are the key properties of 3-[[(2S)-1-(5-carbamimidoyl-1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
3-[[(2S)-1-(5-carbamimidoyl-1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 447.50 g/mol, XLogP of 2.39, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-(5-carbamimidoyl-1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10575410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).