carbon dioxide;2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[5-[[3-(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)benzoyl]amino]pentyl]carbamate

C64H72ClN10O7S+ — CID 157220426

IUPACcarbon dioxide;2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[5-[[3-(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)benzoyl]amino]pentyl]carbamate
SMILESCc1nc(Nc2ncc(C(=O)Cc3c(C)cccc3Cl)s2)cc(N2CCN(CCOC(=O)NCCCCCNC(=O)c3cccc(C4=c5cc6c7c(c5Oc5c4cc4c8c5CCCN8CCCC4)CCC[N+]=7CCCC6)c3)CC2)n1.O=C=O
InChIInChI=1S/C63H71ClN10O5S.CO2/c1-40-14-10-21-51(64)48(40)37-52(75)53-39-67-62(80-53)70-54-38-55(69-41(2)68-54)72-30-28-71(29-31-72)32-33-78-63(77)66-23-7-3-6-22-65-61(76)45-18-11-17-42(34-45)56-49-35-43-15-4-8-24-73-26-12-19-46(57(43)73)59(49)79-60-47-20-13-27-74-25-9-5-16-44(58(47)74)36-50(56)60;2-1-3/h10-11,14,17-18,21,34-36,38-39H,3-9,12-13,15-16,19-20,22-33,37H2,1-2H3,(H2-,65,66,67,68,69,70,75,76,77);/p+1
InChIKeyASXOMRSVVHHVAL-UHFFFAOYSA-O
MW1160.86 g/mol
LogP8.45
Rot. Bonds17

About carbon dioxide;2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[5-[[3-(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)benzoyl]amino]pentyl]carbamate

carbon dioxide;2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[5-[[3-(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)benzoyl]amino]pentyl]carbamate (PubChem CID 157220426) has the molecular formula C64H72ClN10O7S+ and a molecular weight of 1160.86 g/mol. Its IUPAC name is carbon dioxide;2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[5-[[3-(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)benzoyl]amino]pentyl]carbamate.

Molecular Properties

Compound Namecarbon dioxide;2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[5-[[3-(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)benzoyl]amino]pentyl]carbamate
PubChem CID157220426
Molecular FormulaC64H72ClN10O7S+
Molecular Weight1160.86 g/mol
Exact Mass1159.50
IUPAC Namecarbon dioxide;2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[5-[[3-(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)benzoyl]amino]pentyl]carbamate
SMILESCc1nc(Nc2ncc(C(=O)Cc3c(C)cccc3Cl)s2)cc(N2CCN(CCOC(=O)NCCCCCNC(=O)c3cccc(C4=c5cc6c7c(c5Oc5c4cc4c8c5CCCN8CCCC4)CCC[N+]=7CCCC6)c3)CC2)n1.O=C=O
InChIInChI=1S/C63H71ClN10O5S.CO2/c1-40-14-10-21-51(64)48(40)37-52(75)53-39-67-62(80-53)70-54-38-55(69-41(2)68-54)72-30-28-71(29-31-72)32-33-78-63(77)66-23-7-3-6-22-65-61(76)45-18-11-17-42(34-45)56-49-35-43-15-4-8-24-73-26-12-19-46(57(43)73)59(49)79-60-47-20-13-27-74-25-9-5-16-44(58(47)74)36-50(56)60;2-1-3/h10-11,14,17-18,21,34-36,38-39H,3-9,12-13,15-16,19-20,22-33,37H2,1-2H3,(H2-,65,66,67,68,69,70,75,76,77);/p+1
InChIKeyASXOMRSVVHHVAL-UHFFFAOYSA-O
XLogP8.45
TPSA191.30 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001160.86
LogP ≤ 58.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze carbon dioxide;2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[5-[[3-(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)benzoyl]amino]pentyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[5-[[3-(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)benzoyl]amino]pentyl]carbamate?
The IUPAC name of carbon dioxide;2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[5-[[3-(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)benzoyl]amino]pentyl]carbamate (CID 157220426) is carbon dioxide;2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[5-[[3-(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)benzoyl]amino]pentyl]carbamate.
What is the SMILES notation for carbon dioxide;2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[5-[[3-(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)benzoyl]amino]pentyl]carbamate?
The canonical SMILES for carbon dioxide;2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[5-[[3-(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)benzoyl]amino]pentyl]carbamate is Cc1nc(Nc2ncc(C(=O)Cc3c(C)cccc3Cl)s2)cc(N2CCN(CCOC(=O)NCCCCCNC(=O)c3cccc(C4=c5cc6c7c(c5Oc5c4cc4c8c5CCCN8CCCC4)CCC[N+]=7CCCC6)c3)CC2)n1.O=C=O.
What is the InChIKey of carbon dioxide;2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[5-[[3-(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)benzoyl]amino]pentyl]carbamate?
The InChIKey is ASXOMRSVVHHVAL-UHFFFAOYSA-O. The full InChI is InChI=1S/C63H71ClN10O5S.CO2/c1-40-14-10-21-51(64)48(40)37-52(75)53-39-67-62(80-53)70-54-38-55(69-41(2)68-54)72-30-28-71(29-31-72)32-33-78-63(77)66-23-7-3-6-22-65-61(76)45-18-11-17-42(34-45)56-49-35-43-15-4-8-24-73-26-12-19-46(57(43)73)59(49)79-60-47-20-13-27-74-25-9-5-16-44(58(47)74)36-50(56)60;2-1-3/h10-11,14,17-18,21,34-36,38-39H,3-9,12-13,15-16,19-20,22-33,37H2,1-2H3,(H2-,65,66,67,68,69,70,75,76,77);/p+1.
What are the key properties of carbon dioxide;2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[5-[[3-(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)benzoyl]amino]pentyl]carbamate?
carbon dioxide;2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[5-[[3-(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)benzoyl]amino]pentyl]carbamate has a molecular weight of 1160.86 g/mol, XLogP of 8.45, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[5-[[3-(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)benzoyl]amino]pentyl]carbamate is sourced from PubChem (CID 157220426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).