[7-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8,20,20-tetramethyl-10-(sulfomethyl)-14-[2,3,4,5-tetrafluoro-6-[methyl(2-sulfoethyl)carbamoyl]phenyl]-3-oxa-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,9,11,14,16,18,21(25)-nonaen-18-yl]methanesulfonate

C53H57F4N9O13S3 — CID 167313053

IUPAC[7-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8,20,20-tetramethyl-10-(sulfomethyl)-14-[2,3,4,5-tetrafluoro-6-[methyl(2-sulfoethyl)carbamoyl]phenyl]-3-oxa-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,9,11,14,16,18,21(25)-nonaen-18-yl]methanesulfonate
SMILESCN(CCS(=O)(=O)O)C(=O)c1c(F)c(F)c(F)c(F)c1C1=c2cc3c4c(c2Oc2cc5c(cc21)C(CS(=O)(=O)O)=CC(C)(C)N5CCCCCC(=O)NCCC(=O)Nc1ccc(CN=[N+]=[N-])nc1)CCC[N+]=4C(C)(C)C=C3CS(=O)(=O)[O-]
InChIInChI=1S/C53H57F4N9O13S3/c1-52(2)23-29(27-81(73,74)75)34-20-36-39(22-38(34)65(52)16-8-6-7-11-40(67)59-15-14-41(68)62-32-13-12-31(60-25-32)26-61-63-58)79-50-33-10-9-17-66-49(33)35(30(24-53(66,3)4)28-82(76,77)78)21-37(50)42(36)43-44(46(55)48(57)47(56)45(43)54)51(69)64(5)18-19-80(70,71)72/h12-13,20-25H,6-11,14-19,26-28H2,1-5H3,(H4-,59,62,67,68,70,71,72,73,74,75,76,77,78)
InChIKeyQQMGYSQPYYTDEU-UHFFFAOYSA-N
MW1200.28 g/mol
LogP5.49
Rot. Bonds21

About [7-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8,20,20-tetramethyl-10-(sulfomethyl)-14-[2,3,4,5-tetrafluoro-6-[methyl(2-sulfoethyl)carbamoyl]phenyl]-3-oxa-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,9,11,14,16,18,21(25)-nonaen-18-yl]methanesulfonate

[7-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8,20,20-tetramethyl-10-(sulfomethyl)-14-[2,3,4,5-tetrafluoro-6-[methyl(2-sulfoethyl)carbamoyl]phenyl]-3-oxa-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,9,11,14,16,18,21(25)-nonaen-18-yl]methanesulfonate (PubChem CID 167313053) has the molecular formula C53H57F4N9O13S3 and a molecular weight of 1200.28 g/mol. Its IUPAC name is [7-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8,20,20-tetramethyl-10-(sulfomethyl)-14-[2,3,4,5-tetrafluoro-6-[methyl(2-sulfoethyl)carbamoyl]phenyl]-3-oxa-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,9,11,14,16,18,21(25)-nonaen-18-yl]methanesulfonate.

Molecular Properties

Compound Name[7-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8,20,20-tetramethyl-10-(sulfomethyl)-14-[2,3,4,5-tetrafluoro-6-[methyl(2-sulfoethyl)carbamoyl]phenyl]-3-oxa-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,9,11,14,16,18,21(25)-nonaen-18-yl]methanesulfonate
PubChem CID167313053
Molecular FormulaC53H57F4N9O13S3
Molecular Weight1200.28 g/mol
Exact Mass1199.32
IUPAC Name[7-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8,20,20-tetramethyl-10-(sulfomethyl)-14-[2,3,4,5-tetrafluoro-6-[methyl(2-sulfoethyl)carbamoyl]phenyl]-3-oxa-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,9,11,14,16,18,21(25)-nonaen-18-yl]methanesulfonate
SMILESCN(CCS(=O)(=O)O)C(=O)c1c(F)c(F)c(F)c(F)c1C1=c2cc3c4c(c2Oc2cc5c(cc21)C(CS(=O)(=O)O)=CC(C)(C)N5CCCCCC(=O)NCCC(=O)Nc1ccc(CN=[N+]=[N-])nc1)CCC[N+]=4C(C)(C)C=C3CS(=O)(=O)[O-]
InChIInChI=1S/C53H57F4N9O13S3/c1-52(2)23-29(27-81(73,74)75)34-20-36-39(22-38(34)65(52)16-8-6-7-11-40(67)59-15-14-41(68)62-32-13-12-31(60-25-32)26-61-63-58)79-50-33-10-9-17-66-49(33)35(30(24-53(66,3)4)28-82(76,77)78)21-37(50)42(36)43-44(46(55)48(57)47(56)45(43)54)51(69)64(5)18-19-80(70,71)72/h12-13,20-25H,6-11,14-19,26-28H2,1-5H3,(H4-,59,62,67,68,70,71,72,73,74,75,76,77,78)
InChIKeyQQMGYSQPYYTDEU-UHFFFAOYSA-N
XLogP5.49
TPSA321.58 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001200.28
LogP ≤ 55.49
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze [7-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8,20,20-tetramethyl-10-(sulfomethyl)-14-[2,3,4,5-tetrafluoro-6-[methyl(2-sulfoethyl)carbamoyl]phenyl]-3-oxa-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,9,11,14,16,18,21(25)-nonaen-18-yl]methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8,20,20-tetramethyl-10-(sulfomethyl)-14-[2,3,4,5-tetrafluoro-6-[methyl(2-sulfoethyl)carbamoyl]phenyl]-3-oxa-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,9,11,14,16,18,21(25)-nonaen-18-yl]methanesulfonate?
The IUPAC name of [7-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8,20,20-tetramethyl-10-(sulfomethyl)-14-[2,3,4,5-tetrafluoro-6-[methyl(2-sulfoethyl)carbamoyl]phenyl]-3-oxa-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,9,11,14,16,18,21(25)-nonaen-18-yl]methanesulfonate (CID 167313053) is [7-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8,20,20-tetramethyl-10-(sulfomethyl)-14-[2,3,4,5-tetrafluoro-6-[methyl(2-sulfoethyl)carbamoyl]phenyl]-3-oxa-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,9,11,14,16,18,21(25)-nonaen-18-yl]methanesulfonate.
What is the SMILES notation for [7-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8,20,20-tetramethyl-10-(sulfomethyl)-14-[2,3,4,5-tetrafluoro-6-[methyl(2-sulfoethyl)carbamoyl]phenyl]-3-oxa-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,9,11,14,16,18,21(25)-nonaen-18-yl]methanesulfonate?
The canonical SMILES for [7-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8,20,20-tetramethyl-10-(sulfomethyl)-14-[2,3,4,5-tetrafluoro-6-[methyl(2-sulfoethyl)carbamoyl]phenyl]-3-oxa-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,9,11,14,16,18,21(25)-nonaen-18-yl]methanesulfonate is CN(CCS(=O)(=O)O)C(=O)c1c(F)c(F)c(F)c(F)c1C1=c2cc3c4c(c2Oc2cc5c(cc21)C(CS(=O)(=O)O)=CC(C)(C)N5CCCCCC(=O)NCCC(=O)Nc1ccc(CN=[N+]=[N-])nc1)CCC[N+]=4C(C)(C)C=C3CS(=O)(=O)[O-].
What is the InChIKey of [7-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8,20,20-tetramethyl-10-(sulfomethyl)-14-[2,3,4,5-tetrafluoro-6-[methyl(2-sulfoethyl)carbamoyl]phenyl]-3-oxa-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,9,11,14,16,18,21(25)-nonaen-18-yl]methanesulfonate?
The InChIKey is QQMGYSQPYYTDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H57F4N9O13S3/c1-52(2)23-29(27-81(73,74)75)34-20-36-39(22-38(34)65(52)16-8-6-7-11-40(67)59-15-14-41(68)62-32-13-12-31(60-25-32)26-61-63-58)79-50-33-10-9-17-66-49(33)35(30(24-53(66,3)4)28-82(76,77)78)21-37(50)42(36)43-44(46(55)48(57)47(56)45(43)54)51(69)64(5)18-19-80(70,71)72/h12-13,20-25H,6-11,14-19,26-28H2,1-5H3,(H4-,59,62,67,68,70,71,72,73,74,75,76,77,78).
What are the key properties of [7-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8,20,20-tetramethyl-10-(sulfomethyl)-14-[2,3,4,5-tetrafluoro-6-[methyl(2-sulfoethyl)carbamoyl]phenyl]-3-oxa-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,9,11,14,16,18,21(25)-nonaen-18-yl]methanesulfonate?
[7-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8,20,20-tetramethyl-10-(sulfomethyl)-14-[2,3,4,5-tetrafluoro-6-[methyl(2-sulfoethyl)carbamoyl]phenyl]-3-oxa-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,9,11,14,16,18,21(25)-nonaen-18-yl]methanesulfonate has a molecular weight of 1200.28 g/mol, XLogP of 5.49, 21 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8,20,20-tetramethyl-10-(sulfomethyl)-14-[2,3,4,5-tetrafluoro-6-[methyl(2-sulfoethyl)carbamoyl]phenyl]-3-oxa-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,9,11,14,16,18,21(25)-nonaen-18-yl]methanesulfonate is sourced from PubChem (CID 167313053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).