4-[2-[(3-azido-4-methylphenyl)methyl-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid

C67H70ClN14O6S+ — CID 155631913

IUPAC4-[2-[(3-azido-4-methylphenyl)methyl-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CC(=O)N(CCNC(=O)c3ccc(C(=O)O)c(C4=c5cc6c7c(c5Oc5c4cc4c8c5CCCN8CCCC4)CCC[N+]=7CCCC6)c3)Cc3ccc(C)c(N=[N+]=[N-])c3)CC2)n1
InChIInChI=1S/C67H69ClN14O6S/c1-39-17-18-42(31-53(39)76-77-69)37-82(57(83)38-78-27-29-79(30-28-78)56-35-55(72-41(3)73-56)74-67-71-36-54(89-67)65(85)75-59-40(2)11-8-16-52(59)68)26-21-70-64(84)45-19-20-46(66(86)87)49(34-45)58-50-32-43-12-4-6-22-80-24-9-14-47(60(43)80)62(50)88-63-48-15-10-25-81-23-7-5-13-44(61(48)81)33-51(58)63/h8,11,16-20,31-36H,4-7,9-10,12-15,21-30,37-38H2,1-3H3,(H3-,70,71,72,73,74,75,84,85,86,87)/p+1
InChIKeyDEEAOAVWBSAYPV-UHFFFAOYSA-O
MW1234.91 g/mol
LogP9.94
Rot. Bonds16

About 4-[2-[(3-azido-4-methylphenyl)methyl-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid

4-[2-[(3-azido-4-methylphenyl)methyl-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid (PubChem CID 155631913) has the molecular formula C67H70ClN14O6S+ and a molecular weight of 1234.91 g/mol. Its IUPAC name is 4-[2-[(3-azido-4-methylphenyl)methyl-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid.

Molecular Properties

Compound Name4-[2-[(3-azido-4-methylphenyl)methyl-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid
PubChem CID155631913
Molecular FormulaC67H70ClN14O6S+
Molecular Weight1234.91 g/mol
Exact Mass1233.50
IUPAC Name4-[2-[(3-azido-4-methylphenyl)methyl-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CC(=O)N(CCNC(=O)c3ccc(C(=O)O)c(C4=c5cc6c7c(c5Oc5c4cc4c8c5CCCN8CCCC4)CCC[N+]=7CCCC6)c3)Cc3ccc(C)c(N=[N+]=[N-])c3)CC2)n1
InChIInChI=1S/C67H69ClN14O6S/c1-39-17-18-42(31-53(39)76-77-69)37-82(57(83)38-78-27-29-79(30-28-78)56-35-55(72-41(3)73-56)74-67-71-36-54(89-67)65(85)75-59-40(2)11-8-16-52(59)68)26-21-70-64(84)45-19-20-46(66(86)87)49(34-45)58-50-32-43-12-4-6-22-80-24-9-14-47(60(43)80)62(50)88-63-48-15-10-25-81-23-7-5-13-44(61(48)81)33-51(58)63/h8,11,16-20,31-36H,4-7,9-10,12-15,21-30,37-38H2,1-3H3,(H3-,70,71,72,73,74,75,84,85,86,87)/p+1
InChIKeyDEEAOAVWBSAYPV-UHFFFAOYSA-O
XLogP9.94
TPSA237.23 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001234.91
LogP ≤ 59.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[2-[(3-azido-4-methylphenyl)methyl-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-azido-4-methylphenyl)methyl-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid?
The IUPAC name of 4-[2-[(3-azido-4-methylphenyl)methyl-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid (CID 155631913) is 4-[2-[(3-azido-4-methylphenyl)methyl-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid.
What is the SMILES notation for 4-[2-[(3-azido-4-methylphenyl)methyl-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid?
The canonical SMILES for 4-[2-[(3-azido-4-methylphenyl)methyl-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CC(=O)N(CCNC(=O)c3ccc(C(=O)O)c(C4=c5cc6c7c(c5Oc5c4cc4c8c5CCCN8CCCC4)CCC[N+]=7CCCC6)c3)Cc3ccc(C)c(N=[N+]=[N-])c3)CC2)n1.
What is the InChIKey of 4-[2-[(3-azido-4-methylphenyl)methyl-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid?
The InChIKey is DEEAOAVWBSAYPV-UHFFFAOYSA-O. The full InChI is InChI=1S/C67H69ClN14O6S/c1-39-17-18-42(31-53(39)76-77-69)37-82(57(83)38-78-27-29-79(30-28-78)56-35-55(72-41(3)73-56)74-67-71-36-54(89-67)65(85)75-59-40(2)11-8-16-52(59)68)26-21-70-64(84)45-19-20-46(66(86)87)49(34-45)58-50-32-43-12-4-6-22-80-24-9-14-47(60(43)80)62(50)88-63-48-15-10-25-81-23-7-5-13-44(61(48)81)33-51(58)63/h8,11,16-20,31-36H,4-7,9-10,12-15,21-30,37-38H2,1-3H3,(H3-,70,71,72,73,74,75,84,85,86,87)/p+1.
What are the key properties of 4-[2-[(3-azido-4-methylphenyl)methyl-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid?
4-[2-[(3-azido-4-methylphenyl)methyl-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid has a molecular weight of 1234.91 g/mol, XLogP of 9.94, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-azido-4-methylphenyl)methyl-[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid is sourced from PubChem (CID 155631913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).