methyl 2-amino-4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methyl-N-propan-2-ylanilino]-4-oxobutanoate

C25H31N5O3 — CID 18405038

IUPACmethyl 2-amino-4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methyl-N-propan-2-ylanilino]-4-oxobutanoate
SMILES[H]/N=C(\N)c1ccc(NCC#Cc2ccc(N(C(=O)CC(N)C(=O)OC)C(C)C)cc2C)cc1
InChIInChI=1S/C25H31N5O3/c1-16(2)30(23(31)15-22(26)25(32)33-4)21-12-9-18(17(3)14-21)6-5-13-29-20-10-7-19(8-11-20)24(27)28/h7-12,14,16,22,29H,13,15,26H2,1-4H3,(H3,27,28)
InChIKeyCOOVEEMGCAPUGA-UHFFFAOYSA-N
MW449.56 g/mol
LogP2.37
Rot. Bonds8

About methyl 2-amino-4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methyl-N-propan-2-ylanilino]-4-oxobutanoate

methyl 2-amino-4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methyl-N-propan-2-ylanilino]-4-oxobutanoate (PubChem CID 18405038) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is methyl 2-amino-4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methyl-N-propan-2-ylanilino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methyl-N-propan-2-ylanilino]-4-oxobutanoate
PubChem CID18405038
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Namemethyl 2-amino-4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methyl-N-propan-2-ylanilino]-4-oxobutanoate
SMILES[H]/N=C(\N)c1ccc(NCC#Cc2ccc(N(C(=O)CC(N)C(=O)OC)C(C)C)cc2C)cc1
InChIInChI=1S/C25H31N5O3/c1-16(2)30(23(31)15-22(26)25(32)33-4)21-12-9-18(17(3)14-21)6-5-13-29-20-10-7-19(8-11-20)24(27)28/h7-12,14,16,22,29H,13,15,26H2,1-4H3,(H3,27,28)
InChIKeyCOOVEEMGCAPUGA-UHFFFAOYSA-N
XLogP2.37
TPSA134.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methyl-N-propan-2-ylanilino]-4-oxobutanoate?
The IUPAC name of methyl 2-amino-4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methyl-N-propan-2-ylanilino]-4-oxobutanoate (CID 18405038) is methyl 2-amino-4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methyl-N-propan-2-ylanilino]-4-oxobutanoate.
What is the SMILES notation for methyl 2-amino-4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methyl-N-propan-2-ylanilino]-4-oxobutanoate?
The canonical SMILES for methyl 2-amino-4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methyl-N-propan-2-ylanilino]-4-oxobutanoate is [H]/N=C(\N)c1ccc(NCC#Cc2ccc(N(C(=O)CC(N)C(=O)OC)C(C)C)cc2C)cc1.
What is the InChIKey of methyl 2-amino-4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methyl-N-propan-2-ylanilino]-4-oxobutanoate?
The InChIKey is COOVEEMGCAPUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-16(2)30(23(31)15-22(26)25(32)33-4)21-12-9-18(17(3)14-21)6-5-13-29-20-10-7-19(8-11-20)24(27)28/h7-12,14,16,22,29H,13,15,26H2,1-4H3,(H3,27,28).
What are the key properties of methyl 2-amino-4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methyl-N-propan-2-ylanilino]-4-oxobutanoate?
methyl 2-amino-4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methyl-N-propan-2-ylanilino]-4-oxobutanoate has a molecular weight of 449.56 g/mol, XLogP of 2.37, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methyl-N-propan-2-ylanilino]-4-oxobutanoate is sourced from PubChem (CID 18405038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).