2-[6-[[4-(N'-benzylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[(4-carbamimidoyl-2-chlorobenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[[(E)-3-piperidin-4-ylprop-2-enoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid

C86H92ClN11O16 — CID 157198380

IUPAC2-[6-[[4-(N'-benzylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[(4-carbamimidoyl-2-chlorobenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[[(E)-3-piperidin-4-ylprop-2-enoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid
SMILESCCC/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)O)O3)cc1.N/C(=N\Cc1ccccc1)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)O)O3)cc1.O=C(O)CC1CCc2cc(NC(=O)/C=C/C3CCNCC3)ccc2O1.[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)O)O3)c(Cl)c1
InChIInChI=1S/C26H25N3O4.C22H25N3O4.C19H18ClN3O4.C19H24N2O4/c27-25(28-16-17-4-2-1-3-5-17)18-6-8-19(9-7-18)26(32)29-21-11-13-23-20(14-21)10-12-22(33-23)15-24(30)31;1-2-11-24-21(23)14-3-5-15(6-4-14)22(28)25-17-8-10-19-16(12-17)7-9-18(29-19)13-20(26)27;20-15-8-11(18(21)22)2-5-14(15)19(26)23-12-3-6-16-10(7-12)1-4-13(27-16)9-17(24)25;22-18(6-1-13-7-9-20-10-8-13)21-15-3-5-17-14(11-15)2-4-16(25-17)12-19(23)24/h1-9,11,13-14,22H,10,12,15-16H2,(H2,27,28)(H,29,32)(H,30,31);3-6,8,10,12,18H,2,7,9,11,13H2,1H3,(H2,23,24)(H,25,28)(H,26,27);2-3,5-8,13H,1,4,9H2,(H3,21,22)(H,23,26)(H,24,25);1,3,5-6,11,13,16,20H,2,4,7-10,12H2,(H,21,22)(H,23,24)/b;;;6-1+
InChIKeyAQMYPDHGFHCXEQ-VDFIFKRXSA-N
MW1571.20 g/mol
LogP12.63
Rot. Bonds24

About 2-[6-[[4-(N'-benzylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[(4-carbamimidoyl-2-chlorobenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[[(E)-3-piperidin-4-ylprop-2-enoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid

2-[6-[[4-(N'-benzylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[(4-carbamimidoyl-2-chlorobenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[[(E)-3-piperidin-4-ylprop-2-enoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid (PubChem CID 157198380) has the molecular formula C86H92ClN11O16 and a molecular weight of 1571.20 g/mol. Its IUPAC name is 2-[6-[[4-(N'-benzylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[(4-carbamimidoyl-2-chlorobenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[[(E)-3-piperidin-4-ylprop-2-enoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[4-(N'-benzylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[(4-carbamimidoyl-2-chlorobenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[[(E)-3-piperidin-4-ylprop-2-enoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid
PubChem CID157198380
Molecular FormulaC86H92ClN11O16
Molecular Weight1571.20 g/mol
Exact Mass1569.64
IUPAC Name2-[6-[[4-(N'-benzylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[(4-carbamimidoyl-2-chlorobenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[[(E)-3-piperidin-4-ylprop-2-enoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid
SMILESCCC/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)O)O3)cc1.N/C(=N\Cc1ccccc1)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)O)O3)cc1.O=C(O)CC1CCc2cc(NC(=O)/C=C/C3CCNCC3)ccc2O1.[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)O)O3)c(Cl)c1
InChIInChI=1S/C26H25N3O4.C22H25N3O4.C19H18ClN3O4.C19H24N2O4/c27-25(28-16-17-4-2-1-3-5-17)18-6-8-19(9-7-18)26(32)29-21-11-13-23-20(14-21)10-12-22(33-23)15-24(30)31;1-2-11-24-21(23)14-3-5-15(6-4-14)22(28)25-17-8-10-19-16(12-17)7-9-18(29-19)13-20(26)27;20-15-8-11(18(21)22)2-5-14(15)19(26)23-12-3-6-16-10(7-12)1-4-13(27-16)9-17(24)25;22-18(6-1-13-7-9-20-10-8-13)21-15-3-5-17-14(11-15)2-4-16(25-17)12-19(23)24/h1-9,11,13-14,22H,10,12,15-16H2,(H2,27,28)(H,29,32)(H,30,31);3-6,8,10,12,18H,2,7,9,11,13H2,1H3,(H2,23,24)(H,25,28)(H,26,27);2-3,5-8,13H,1,4,9H2,(H3,21,22)(H,23,26)(H,24,25);1,3,5-6,11,13,16,20H,2,4,7-10,12H2,(H,21,22)(H,23,24)/b;;;6-1+
InChIKeyAQMYPDHGFHCXEQ-VDFIFKRXSA-N
XLogP12.63
TPSA441.18 Ų
H-Bond Donors13
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001571.20
LogP ≤ 512.63
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1016

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'}

Analyze 2-[6-[[4-(N'-benzylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[(4-carbamimidoyl-2-chlorobenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[[(E)-3-piperidin-4-ylprop-2-enoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid with MolForge

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Related Compounds

2-[6-[(4-carbamimidoyl-2-chlorobenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid
CID 18427832
2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;hydrochloride
CID 139720720
ethyl 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 10619829
ethyl 2-[6-[[4-(N'-butylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 18427909
4-carbamimidoyl-N-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-fluorobenzamide;hydrochloride
CID 161285547
2-[7-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 10786753
2-[6-[[4-[(butylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;hydrochloride
CID 142628889
4-carbamimidoyl-2-chloro-N-(6-ethyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)benzamide
CID 59079902
ethyl 2-[6-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 18427889
4-carbamimidoyl-N-[2-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]benzamide;methane
CID 162300363
ethyl 2-[6-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 19361857
[6-[[4-(N'-pentylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl] butanoate
CID 67652656

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-(N'-benzylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[(4-carbamimidoyl-2-chlorobenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[[(E)-3-piperidin-4-ylprop-2-enoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid?
The IUPAC name of 2-[6-[[4-(N'-benzylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[(4-carbamimidoyl-2-chlorobenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[[(E)-3-piperidin-4-ylprop-2-enoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid (CID 157198380) is 2-[6-[[4-(N'-benzylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[(4-carbamimidoyl-2-chlorobenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[[(E)-3-piperidin-4-ylprop-2-enoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-[[4-(N'-benzylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[(4-carbamimidoyl-2-chlorobenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[[(E)-3-piperidin-4-ylprop-2-enoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid?
The canonical SMILES for 2-[6-[[4-(N'-benzylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[(4-carbamimidoyl-2-chlorobenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[[(E)-3-piperidin-4-ylprop-2-enoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid is CCC/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)O)O3)cc1.N/C(=N\Cc1ccccc1)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)O)O3)cc1.O=C(O)CC1CCc2cc(NC(=O)/C=C/C3CCNCC3)ccc2O1.[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)O)O3)c(Cl)c1.
What is the InChIKey of 2-[6-[[4-(N'-benzylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[(4-carbamimidoyl-2-chlorobenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[[(E)-3-piperidin-4-ylprop-2-enoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid?
The InChIKey is AQMYPDHGFHCXEQ-VDFIFKRXSA-N. The full InChI is InChI=1S/C26H25N3O4.C22H25N3O4.C19H18ClN3O4.C19H24N2O4/c27-25(28-16-17-4-2-1-3-5-17)18-6-8-19(9-7-18)26(32)29-21-11-13-23-20(14-21)10-12-22(33-23)15-24(30)31;1-2-11-24-21(23)14-3-5-15(6-4-14)22(28)25-17-8-10-19-16(12-17)7-9-18(29-19)13-20(26)27;20-15-8-11(18(21)22)2-5-14(15)19(26)23-12-3-6-16-10(7-12)1-4-13(27-16)9-17(24)25;22-18(6-1-13-7-9-20-10-8-13)21-15-3-5-17-14(11-15)2-4-16(25-17)12-19(23)24/h1-9,11,13-14,22H,10,12,15-16H2,(H2,27,28)(H,29,32)(H,30,31);3-6,8,10,12,18H,2,7,9,11,13H2,1H3,(H2,23,24)(H,25,28)(H,26,27);2-3,5-8,13H,1,4,9H2,(H3,21,22)(H,23,26)(H,24,25);1,3,5-6,11,13,16,20H,2,4,7-10,12H2,(H,21,22)(H,23,24)/b;;;6-1+.
What are the key properties of 2-[6-[[4-(N'-benzylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[(4-carbamimidoyl-2-chlorobenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[[(E)-3-piperidin-4-ylprop-2-enoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid?
2-[6-[[4-(N'-benzylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[(4-carbamimidoyl-2-chlorobenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[[(E)-3-piperidin-4-ylprop-2-enoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid has a molecular weight of 1571.20 g/mol, XLogP of 12.63, 24 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-(N'-benzylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[(4-carbamimidoyl-2-chlorobenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[[(E)-3-piperidin-4-ylprop-2-enoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid is sourced from PubChem (CID 157198380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).