methyl 2-[2-[3-(4-carbamimidoylphenyl)prop-2-enoylamino]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetate;hydrochloride

C30H31ClN4O5 — CID 67709613

IUPACmethyl 2-[2-[3-(4-carbamimidoylphenyl)prop-2-enoylamino]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C=CC(=O)NCCN(CC(=O)OC)C(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C30H30N4O5.ClH/c1-38-28(36)18-34(17-16-33-27(35)15-12-20-10-13-21(14-11-20)29(31)32)30(37)39-19-26-24-8-4-2-6-22(24)23-7-3-5-9-25(23)26;/h2-15,26H,16-19H2,1H3,(H3,31,32)(H,33,35);1H
InChIKeySYEFIUKIQDVJCT-UHFFFAOYSA-N
MW563.05 g/mol
LogP3.95
Rot. Bonds10

About methyl 2-[2-[3-(4-carbamimidoylphenyl)prop-2-enoylamino]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetate;hydrochloride

methyl 2-[2-[3-(4-carbamimidoylphenyl)prop-2-enoylamino]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetate;hydrochloride (PubChem CID 67709613) has the molecular formula C30H31ClN4O5 and a molecular weight of 563.05 g/mol. Its IUPAC name is methyl 2-[2-[3-(4-carbamimidoylphenyl)prop-2-enoylamino]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[2-[3-(4-carbamimidoylphenyl)prop-2-enoylamino]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetate;hydrochloride
PubChem CID67709613
Molecular FormulaC30H31ClN4O5
Molecular Weight563.05 g/mol
Exact Mass562.20
IUPAC Namemethyl 2-[2-[3-(4-carbamimidoylphenyl)prop-2-enoylamino]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C=CC(=O)NCCN(CC(=O)OC)C(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C30H30N4O5.ClH/c1-38-28(36)18-34(17-16-33-27(35)15-12-20-10-13-21(14-11-20)29(31)32)30(37)39-19-26-24-8-4-2-6-22(24)23-7-3-5-9-25(23)26;/h2-15,26H,16-19H2,1H3,(H3,31,32)(H,33,35);1H
InChIKeySYEFIUKIQDVJCT-UHFFFAOYSA-N
XLogP3.95
TPSA134.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.05
LogP ≤ 53.95
H-Bond Donors ≤ 53
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]acetyl]amino]ethyl]amino]acetate
CID 101062682
acetic acid;2-[[3-[[(E)-3-(4-carbamimidoylphenyl)prop-2-enoyl]amino]propyl-(carboxymethyl)carbamoyl]amino]-2-phenylacetic acid
CID 67709570
cyclohexanamine;2-[9H-fluoren-9-ylmethoxycarbonyl(2-methoxyethyl)amino]acetic acid
CID 171935119
prop-2-enyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetate
CID 164550281
2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[2-(methylamino)ethoxy]ethyl]amino]acetic acid
CID 156691934
9H-fluoren-9-ylmethyl 3-phenylprop-2-enoate
CID 91551203
2-[9H-fluoren-9-ylmethoxycarbonyl(pentyl)amino]acetic acid
CID 125449008
tert-butyl 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-(2-phenylacetyl)amino]acetate
CID 15450756
9H-fluoren-9-ylmethyl N-(3-aminopropyl)-N-[4-[3-aminopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butyl]carbamate;dihydrochloride
CID 121233598
2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[2-[2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetic acid;methyl 3-[2-[2-[2-[[2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoate
CID 170356529
methyl 2-[3-(4-carbamoylphenyl)prop-2-enoyl-ethylamino]acetate
CID 76911613
3-(4-carbamimidoylphenyl)prop-2-enoic acid
CID 54071755

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-(4-carbamimidoylphenyl)prop-2-enoylamino]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetate;hydrochloride?
The IUPAC name of methyl 2-[2-[3-(4-carbamimidoylphenyl)prop-2-enoylamino]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetate;hydrochloride (CID 67709613) is methyl 2-[2-[3-(4-carbamimidoylphenyl)prop-2-enoylamino]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[2-[3-(4-carbamimidoylphenyl)prop-2-enoylamino]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetate;hydrochloride?
The canonical SMILES for methyl 2-[2-[3-(4-carbamimidoylphenyl)prop-2-enoylamino]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(C=CC(=O)NCCN(CC(=O)OC)C(=O)OCC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of methyl 2-[2-[3-(4-carbamimidoylphenyl)prop-2-enoylamino]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetate;hydrochloride?
The InChIKey is SYEFIUKIQDVJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O5.ClH/c1-38-28(36)18-34(17-16-33-27(35)15-12-20-10-13-21(14-11-20)29(31)32)30(37)39-19-26-24-8-4-2-6-22(24)23-7-3-5-9-25(23)26;/h2-15,26H,16-19H2,1H3,(H3,31,32)(H,33,35);1H.
What are the key properties of methyl 2-[2-[3-(4-carbamimidoylphenyl)prop-2-enoylamino]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetate;hydrochloride?
methyl 2-[2-[3-(4-carbamimidoylphenyl)prop-2-enoylamino]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetate;hydrochloride has a molecular weight of 563.05 g/mol, XLogP of 3.95, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-(4-carbamimidoylphenyl)prop-2-enoylamino]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetate;hydrochloride is sourced from PubChem (CID 67709613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).