[13-[4-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2-[methyl(2-sulfoethyl)carbamoyl]phenyl]-6,7,7,19,19,20-hexamethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate

C47H51N9O13S3 — CID 164577235

IUPAC[13-[4-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2-[methyl(2-sulfoethyl)carbamoyl]phenyl]-6,7,7,19,19,20-hexamethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate
SMILESCN(CCS(=O)(=O)O)C(=O)c1cc(C(=O)NCCC(=O)Nc2ccc(CN=[N+]=[N-])nc2)ccc1C1=c2cc3c(cc2Oc2cc4c(cc21)C(CS(=O)(=O)[O-])=CC(C)(C)N4C)=[N+](C)C(C)(C)C=C3CS(=O)(=O)O
InChIInChI=1S/C47H51N9O13S3/c1-46(2)21-28(25-71(63,64)65)33-17-36-40(19-38(33)55(46)6)69-41-20-39-34(29(26-72(66,67)68)22-47(3,4)56(39)7)18-37(41)43(36)32-11-8-27(16-35(32)45(59)54(5)14-15-70(60,61)62)44(58)49-13-12-42(57)52-31-10-9-30(50-23-31)24-51-53-48/h8-11,16-23H,12-15,24-26H2,1-7H3,(H4-,49,52,57,58,60,61,62,63,64,65,66,67,68)
InChIKeyJDUSHXHSRJTZMV-UHFFFAOYSA-N
MW1046.18 g/mol
LogP3.30
Rot. Bonds16

About [13-[4-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2-[methyl(2-sulfoethyl)carbamoyl]phenyl]-6,7,7,19,19,20-hexamethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate

[13-[4-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2-[methyl(2-sulfoethyl)carbamoyl]phenyl]-6,7,7,19,19,20-hexamethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate (PubChem CID 164577235) has the molecular formula C47H51N9O13S3 and a molecular weight of 1046.18 g/mol. Its IUPAC name is [13-[4-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2-[methyl(2-sulfoethyl)carbamoyl]phenyl]-6,7,7,19,19,20-hexamethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate.

Molecular Properties

Compound Name[13-[4-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2-[methyl(2-sulfoethyl)carbamoyl]phenyl]-6,7,7,19,19,20-hexamethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate
PubChem CID164577235
Molecular FormulaC47H51N9O13S3
Molecular Weight1046.18 g/mol
Exact Mass1045.28
IUPAC Name[13-[4-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2-[methyl(2-sulfoethyl)carbamoyl]phenyl]-6,7,7,19,19,20-hexamethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate
SMILESCN(CCS(=O)(=O)O)C(=O)c1cc(C(=O)NCCC(=O)Nc2ccc(CN=[N+]=[N-])nc2)ccc1C1=c2cc3c(cc2Oc2cc4c(cc21)C(CS(=O)(=O)[O-])=CC(C)(C)N4C)=[N+](C)C(C)(C)C=C3CS(=O)(=O)O
InChIInChI=1S/C47H51N9O13S3/c1-46(2)21-28(25-71(63,64)65)33-17-36-40(19-38(33)55(46)6)69-41-20-39-34(29(26-72(66,67)68)22-47(3,4)56(39)7)18-37(41)43(36)32-11-8-27(16-35(32)45(59)54(5)14-15-70(60,61)62)44(58)49-13-12-42(57)52-31-10-9-30(50-23-31)24-51-53-48/h8-11,16-23H,12-15,24-26H2,1-7H3,(H4-,49,52,57,58,60,61,62,63,64,65,66,67,68)
InChIKeyJDUSHXHSRJTZMV-UHFFFAOYSA-N
XLogP3.30
TPSA321.58 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001046.18
LogP ≤ 53.30
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 [13-[4-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2-[methyl(2-sulfoethyl)carbamoyl]phenyl]-6,7,7,19,19,20-hexamethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [13-[4-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2-[methyl(2-sulfoethyl)carbamoyl]phenyl]-6,7,7,19,19,20-hexamethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate?
The IUPAC name of [13-[4-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2-[methyl(2-sulfoethyl)carbamoyl]phenyl]-6,7,7,19,19,20-hexamethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate (CID 164577235) is [13-[4-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2-[methyl(2-sulfoethyl)carbamoyl]phenyl]-6,7,7,19,19,20-hexamethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate.
What is the SMILES notation for [13-[4-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2-[methyl(2-sulfoethyl)carbamoyl]phenyl]-6,7,7,19,19,20-hexamethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate?
The canonical SMILES for [13-[4-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2-[methyl(2-sulfoethyl)carbamoyl]phenyl]-6,7,7,19,19,20-hexamethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate is CN(CCS(=O)(=O)O)C(=O)c1cc(C(=O)NCCC(=O)Nc2ccc(CN=[N+]=[N-])nc2)ccc1C1=c2cc3c(cc2Oc2cc4c(cc21)C(CS(=O)(=O)[O-])=CC(C)(C)N4C)=[N+](C)C(C)(C)C=C3CS(=O)(=O)O.
What is the InChIKey of [13-[4-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2-[methyl(2-sulfoethyl)carbamoyl]phenyl]-6,7,7,19,19,20-hexamethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate?
The InChIKey is JDUSHXHSRJTZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51N9O13S3/c1-46(2)21-28(25-71(63,64)65)33-17-36-40(19-38(33)55(46)6)69-41-20-39-34(29(26-72(66,67)68)22-47(3,4)56(39)7)18-37(41)43(36)32-11-8-27(16-35(32)45(59)54(5)14-15-70(60,61)62)44(58)49-13-12-42(57)52-31-10-9-30(50-23-31)24-51-53-48/h8-11,16-23H,12-15,24-26H2,1-7H3,(H4-,49,52,57,58,60,61,62,63,64,65,66,67,68).
What are the key properties of [13-[4-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2-[methyl(2-sulfoethyl)carbamoyl]phenyl]-6,7,7,19,19,20-hexamethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate?
[13-[4-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2-[methyl(2-sulfoethyl)carbamoyl]phenyl]-6,7,7,19,19,20-hexamethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate has a molecular weight of 1046.18 g/mol, XLogP of 3.30, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [13-[4-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2-[methyl(2-sulfoethyl)carbamoyl]phenyl]-6,7,7,19,19,20-hexamethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate is sourced from PubChem (CID 164577235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).