methyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-5-oxohexanoate;bis(methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate)

C109H114N20O22S — CID 163744743

IUPACmethyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-5-oxohexanoate;bis(methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate)
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)CCC(NC(=O)C3=Nc4ccccc4C3=S(=C)=O)C(=O)OC)C2)cc1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)CCC(NC(=O)c3[nH]c4ccccc4c3C(C)=O)C(=O)OC)C2)cc1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)CCC(NC(=O)c3[nH]c4ccccc4c3C)C(=O)OC)C2)cc1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)CCC(NC(=O)c3[nH]c4ccccc4c3C)C(=O)OC)C2)cc1
InChIInChI=1S/C28H29N5O6.C27H27N5O6S.2C27H29N5O5/c1-15(34)24-20-5-3-4-6-21(20)31-25(24)27(36)32-22(28(37)38-2)12-11-18(35)13-19-14-23(33-39-19)16-7-9-17(10-8-16)26(29)30;1-37-27(35)21(31-26(34)23-24(39(2)36)19-5-3-4-6-20(19)30-23)12-11-17(33)13-18-14-22(32-38-18)15-7-9-16(10-8-15)25(28)29;2*1-15-20-5-3-4-6-21(20)30-24(15)26(34)31-22(27(35)36-2)12-11-18(33)13-19-14-23(32-37-19)16-7-9-17(10-8-16)25(28)29/h3-10,19,22,31H,11-14H2,1-2H3,(H3,29,30)(H,32,36);3-10,18,21H,2,11-14H2,1H3,(H3,28,29)(H,31,34);2*3-10,19,22,30H,11-14H2,1-2H3,(H3,28,29)(H,31,34)
InChIKeyLKVVCVPZLHAZIU-UHFFFAOYSA-N
MW2088.30 g/mol
LogP10.14
Rot. Bonds41

About methyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-5-oxohexanoate;bis(methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate)

methyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-5-oxohexanoate;bis(methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate) (PubChem CID 163744743) has the molecular formula C109H114N20O22S and a molecular weight of 2088.30 g/mol. Its IUPAC name is methyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-5-oxohexanoate;bis(methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate).

Molecular Properties

Compound Namemethyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-5-oxohexanoate;bis(methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate)
PubChem CID163744743
Molecular FormulaC109H114N20O22S
Molecular Weight2088.30 g/mol
Exact Mass2086.81
IUPAC Namemethyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-5-oxohexanoate;bis(methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate)
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)CCC(NC(=O)C3=Nc4ccccc4C3=S(=C)=O)C(=O)OC)C2)cc1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)CCC(NC(=O)c3[nH]c4ccccc4c3C(C)=O)C(=O)OC)C2)cc1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)CCC(NC(=O)c3[nH]c4ccccc4c3C)C(=O)OC)C2)cc1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)CCC(NC(=O)c3[nH]c4ccccc4c3C)C(=O)OC)C2)cc1
InChIInChI=1S/C28H29N5O6.C27H27N5O6S.2C27H29N5O5/c1-15(34)24-20-5-3-4-6-21(20)31-25(24)27(36)32-22(28(37)38-2)12-11-18(35)13-19-14-23(33-39-19)16-7-9-17(10-8-16)26(29)30;1-37-27(35)21(31-26(34)23-24(39(2)36)19-5-3-4-6-20(19)30-23)12-11-17(33)13-18-14-22(32-38-18)15-7-9-16(10-8-15)25(28)29;2*1-15-20-5-3-4-6-21(20)30-24(15)26(34)31-22(27(35)36-2)12-11-18(33)13-19-14-23(32-37-19)16-7-9-17(10-8-16)25(28)29/h3-10,19,22,31H,11-14H2,1-2H3,(H3,29,30)(H,32,36);3-10,18,21H,2,11-14H2,1H3,(H3,28,29)(H,31,34);2*3-10,19,22,30H,11-14H2,1-2H3,(H3,28,29)(H,31,34)
InChIKeyLKVVCVPZLHAZIU-UHFFFAOYSA-N
XLogP10.14
TPSA669.59 Ų
H-Bond Donors15
H-Bond Acceptors31
Rotatable Bonds41
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002088.30
LogP ≤ 510.14
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-5-oxohexanoate;bis(methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-5-oxohexanoate;bis(methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate)?
The IUPAC name of methyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-5-oxohexanoate;bis(methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate) (CID 163744743) is methyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-5-oxohexanoate;bis(methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate).
What is the SMILES notation for methyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-5-oxohexanoate;bis(methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate)?
The canonical SMILES for methyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-5-oxohexanoate;bis(methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate) is [H]/N=C(\N)c1ccc(C2=NOC(CC(=O)CCC(NC(=O)C3=Nc4ccccc4C3=S(=C)=O)C(=O)OC)C2)cc1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)CCC(NC(=O)c3[nH]c4ccccc4c3C(C)=O)C(=O)OC)C2)cc1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)CCC(NC(=O)c3[nH]c4ccccc4c3C)C(=O)OC)C2)cc1.[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)CCC(NC(=O)c3[nH]c4ccccc4c3C)C(=O)OC)C2)cc1.
What is the InChIKey of methyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-5-oxohexanoate;bis(methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate)?
The InChIKey is LKVVCVPZLHAZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O6.C27H27N5O6S.2C27H29N5O5/c1-15(34)24-20-5-3-4-6-21(20)31-25(24)27(36)32-22(28(37)38-2)12-11-18(35)13-19-14-23(33-39-19)16-7-9-17(10-8-16)26(29)30;1-37-27(35)21(31-26(34)23-24(39(2)36)19-5-3-4-6-20(19)30-23)12-11-17(33)13-18-14-22(32-38-18)15-7-9-16(10-8-15)25(28)29;2*1-15-20-5-3-4-6-21(20)30-24(15)26(34)31-22(27(35)36-2)12-11-18(33)13-19-14-23(32-37-19)16-7-9-17(10-8-16)25(28)29/h3-10,19,22,31H,11-14H2,1-2H3,(H3,29,30)(H,32,36);3-10,18,21H,2,11-14H2,1H3,(H3,28,29)(H,31,34);2*3-10,19,22,30H,11-14H2,1-2H3,(H3,28,29)(H,31,34).
What are the key properties of methyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-5-oxohexanoate;bis(methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate)?
methyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-5-oxohexanoate;bis(methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate) has a molecular weight of 2088.30 g/mol, XLogP of 10.14, 41 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5-oxohexanoate;methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-5-oxohexanoate;bis(methyl 6-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate) is sourced from PubChem (CID 163744743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).