2-[[(2R)-1-[[2-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]-2-oxoethyl]-cyclopentylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid

C25H42N6O4 — CID 15389494

IUPAC2-[[(2R)-1-[[2-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]-2-oxoethyl]-cyclopentylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
SMILES[H]/N=C(\N)N1CC=C(CCNC(=O)CN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)C2CCCC2)C1
InChIInChI=1S/C25H42N6O4/c26-25(27)30-13-11-19(16-30)10-12-28-22(32)17-31(20-8-4-5-9-20)24(35)21(29-15-23(33)34)14-18-6-2-1-3-7-18/h11,18,20-21,29H,1-10,12-17H2,(H3,26,27)(H,28,32)(H,33,34)/t21-/m1/s1
InChIKeyHXLMZIDQHAXYGL-OAQYLSRUSA-N
MW490.65 g/mol
LogP1.41
Rot. Bonds12

About 2-[[(2R)-1-[[2-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]-2-oxoethyl]-cyclopentylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid

2-[[(2R)-1-[[2-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]-2-oxoethyl]-cyclopentylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid (PubChem CID 15389494) has the molecular formula C25H42N6O4 and a molecular weight of 490.65 g/mol. Its IUPAC name is 2-[[(2R)-1-[[2-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]-2-oxoethyl]-cyclopentylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2R)-1-[[2-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]-2-oxoethyl]-cyclopentylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
PubChem CID15389494
Molecular FormulaC25H42N6O4
Molecular Weight490.65 g/mol
Exact Mass490.33
IUPAC Name2-[[(2R)-1-[[2-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]-2-oxoethyl]-cyclopentylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
SMILES[H]/N=C(\N)N1CC=C(CCNC(=O)CN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)C2CCCC2)C1
InChIInChI=1S/C25H42N6O4/c26-25(27)30-13-11-19(16-30)10-12-28-22(32)17-31(20-8-4-5-9-20)24(35)21(29-15-23(33)34)14-18-6-2-1-3-7-18/h11,18,20-21,29H,1-10,12-17H2,(H3,26,27)(H,28,32)(H,33,34)/t21-/m1/s1
InChIKeyHXLMZIDQHAXYGL-OAQYLSRUSA-N
XLogP1.41
TPSA151.85 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 51.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-[[2-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]-2-oxoethyl]-cyclopentylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid?
The IUPAC name of 2-[[(2R)-1-[[2-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]-2-oxoethyl]-cyclopentylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid (CID 15389494) is 2-[[(2R)-1-[[2-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]-2-oxoethyl]-cyclopentylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[(2R)-1-[[2-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]-2-oxoethyl]-cyclopentylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[(2R)-1-[[2-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]-2-oxoethyl]-cyclopentylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid is [H]/N=C(\N)N1CC=C(CCNC(=O)CN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)C2CCCC2)C1.
What is the InChIKey of 2-[[(2R)-1-[[2-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]-2-oxoethyl]-cyclopentylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid?
The InChIKey is HXLMZIDQHAXYGL-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H42N6O4/c26-25(27)30-13-11-19(16-30)10-12-28-22(32)17-31(20-8-4-5-9-20)24(35)21(29-15-23(33)34)14-18-6-2-1-3-7-18/h11,18,20-21,29H,1-10,12-17H2,(H3,26,27)(H,28,32)(H,33,34)/t21-/m1/s1.
What are the key properties of 2-[[(2R)-1-[[2-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]-2-oxoethyl]-cyclopentylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid?
2-[[(2R)-1-[[2-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]-2-oxoethyl]-cyclopentylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid has a molecular weight of 490.65 g/mol, XLogP of 1.41, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-[[2-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]-2-oxoethyl]-cyclopentylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid is sourced from PubChem (CID 15389494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).