2-[[1-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-cyclopropylamino]acetic acid

C25H35N5O3 — CID 20640421

IUPAC2-[[1-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-cyclopropylamino]acetic acid
SMILES[H]/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)C(C)N(CC(=O)O)C3CC3)n(CC)c2c1
InChIInChI=1S/C25H35N5O3/c1-3-28-21(13-17-6-7-18(24(26)27)14-22(17)28)11-10-19-5-4-12-29(19)25(33)16(2)30(15-23(31)32)20-8-9-20/h6-7,13-14,16,19-20H,3-5,8-12,15H2,1-2H3,(H3,26,27)(H,31,32)/t16?,19-/m0/s1
InChIKeyGHFBDMSMMQGKNJ-CVMIBEPCSA-N
MW453.59 g/mol
LogP2.81
Rot. Bonds10

About 2-[[1-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-cyclopropylamino]acetic acid

2-[[1-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-cyclopropylamino]acetic acid (PubChem CID 20640421) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-[[1-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-cyclopropylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-cyclopropylamino]acetic acid
PubChem CID20640421
Molecular FormulaC25H35N5O3
Molecular Weight453.59 g/mol
Exact Mass453.27
IUPAC Name2-[[1-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-cyclopropylamino]acetic acid
SMILES[H]/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)C(C)N(CC(=O)O)C3CC3)n(CC)c2c1
InChIInChI=1S/C25H35N5O3/c1-3-28-21(13-17-6-7-18(24(26)27)14-22(17)28)11-10-19-5-4-12-29(19)25(33)16(2)30(15-23(31)32)20-8-9-20/h6-7,13-14,16,19-20H,3-5,8-12,15H2,1-2H3,(H3,26,27)(H,31,32)/t16?,19-/m0/s1
InChIKeyGHFBDMSMMQGKNJ-CVMIBEPCSA-N
XLogP2.81
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-[[1-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-cyclopropylamino]acetic acid?
The IUPAC name of 2-[[1-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-cyclopropylamino]acetic acid (CID 20640421) is 2-[[1-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-cyclopropylamino]acetic acid.
What is the SMILES notation for 2-[[1-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-cyclopropylamino]acetic acid?
The canonical SMILES for 2-[[1-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-cyclopropylamino]acetic acid is [H]/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)C(C)N(CC(=O)O)C3CC3)n(CC)c2c1.
What is the InChIKey of 2-[[1-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-cyclopropylamino]acetic acid?
The InChIKey is GHFBDMSMMQGKNJ-CVMIBEPCSA-N. The full InChI is InChI=1S/C25H35N5O3/c1-3-28-21(13-17-6-7-18(24(26)27)14-22(17)28)11-10-19-5-4-12-29(19)25(33)16(2)30(15-23(31)32)20-8-9-20/h6-7,13-14,16,19-20H,3-5,8-12,15H2,1-2H3,(H3,26,27)(H,31,32)/t16?,19-/m0/s1.
What are the key properties of 2-[[1-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-cyclopropylamino]acetic acid?
2-[[1-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-cyclopropylamino]acetic acid has a molecular weight of 453.59 g/mol, XLogP of 2.81, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-cyclopropylamino]acetic acid is sourced from PubChem (CID 20640421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).