methyl 2-[(4S,5S,14R,15R)-19-acetyl-5-[3-(aminomethylamino)-3-oxopropyl]-9-(aminomethylcarbamoyl)-14-ethyl-4,10,15,20-tetramethyl-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2,6,8,10,12,16(23),17,19,21(24)-nonaen-7-yl]acetate

C38H46N8O5+2 — CID 59688258

IUPACmethyl 2-[(4S,5S,14R,15R)-19-acetyl-5-[3-(aminomethylamino)-3-oxopropyl]-9-(aminomethylcarbamoyl)-14-ethyl-4,10,15,20-tetramethyl-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2,6,8,10,12,16(23),17,19,21(24)-nonaen-7-yl]acetate
SMILESCC[C@H]1C2=Cc3c(C)c(C(=O)NCN)c4n3C35n6c(c(C)c(C(C)=O)c6=CC(=[N+]23)[C@@H]1C)=CC1=[N+]5C(=C4CC(=O)OC)[C@@H](CCC(=O)NCN)[C@@H]1C
InChIInChI=1S/C38H44N8O5/c1-8-22-17(2)25-14-30-33(21(6)47)19(4)27-12-26-18(3)23(9-10-31(48)41-15-39)35-24(11-32(49)51-7)36-34(37(50)42-16-40)20(5)28-13-29(22)43(25)38(44(27)30,45(26)35)46(28)36/h12-14,17-18,22-23H,8-11,15-16,39-40H2,1-7H3/p+2/t17-,18+,22-,23+,38?/m1/s1
InChIKeyYEQWQGKCKNARHF-HIBGSNKYSA-P
MW694.84 g/mol
LogP0.76
Rot. Bonds10

About methyl 2-[(4S,5S,14R,15R)-19-acetyl-5-[3-(aminomethylamino)-3-oxopropyl]-9-(aminomethylcarbamoyl)-14-ethyl-4,10,15,20-tetramethyl-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2,6,8,10,12,16(23),17,19,21(24)-nonaen-7-yl]acetate

methyl 2-[(4S,5S,14R,15R)-19-acetyl-5-[3-(aminomethylamino)-3-oxopropyl]-9-(aminomethylcarbamoyl)-14-ethyl-4,10,15,20-tetramethyl-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2,6,8,10,12,16(23),17,19,21(24)-nonaen-7-yl]acetate (PubChem CID 59688258) has the molecular formula C38H46N8O5+2 and a molecular weight of 694.84 g/mol. Its IUPAC name is methyl 2-[(4S,5S,14R,15R)-19-acetyl-5-[3-(aminomethylamino)-3-oxopropyl]-9-(aminomethylcarbamoyl)-14-ethyl-4,10,15,20-tetramethyl-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2,6,8,10,12,16(23),17,19,21(24)-nonaen-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4S,5S,14R,15R)-19-acetyl-5-[3-(aminomethylamino)-3-oxopropyl]-9-(aminomethylcarbamoyl)-14-ethyl-4,10,15,20-tetramethyl-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2,6,8,10,12,16(23),17,19,21(24)-nonaen-7-yl]acetate
PubChem CID59688258
Molecular FormulaC38H46N8O5+2
Molecular Weight694.84 g/mol
Exact Mass694.36
IUPAC Namemethyl 2-[(4S,5S,14R,15R)-19-acetyl-5-[3-(aminomethylamino)-3-oxopropyl]-9-(aminomethylcarbamoyl)-14-ethyl-4,10,15,20-tetramethyl-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2,6,8,10,12,16(23),17,19,21(24)-nonaen-7-yl]acetate
SMILESCC[C@H]1C2=Cc3c(C)c(C(=O)NCN)c4n3C35n6c(c(C)c(C(C)=O)c6=CC(=[N+]23)[C@@H]1C)=CC1=[N+]5C(=C4CC(=O)OC)[C@@H](CCC(=O)NCN)[C@@H]1C
InChIInChI=1S/C38H44N8O5/c1-8-22-17(2)25-14-30-33(21(6)47)19(4)27-12-26-18(3)23(9-10-31(48)41-15-39)35-24(11-32(49)51-7)36-34(37(50)42-16-40)20(5)28-13-29(22)43(25)38(44(27)30,45(26)35)46(28)36/h12-14,17-18,22-23H,8-11,15-16,39-40H2,1-7H3/p+2/t17-,18+,22-,23+,38?/m1/s1
InChIKeyYEQWQGKCKNARHF-HIBGSNKYSA-P
XLogP0.76
TPSA169.49 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.84
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 2-[(4S,5S,14R,15R)-19-acetyl-5-[3-(aminomethylamino)-3-oxopropyl]-9-(aminomethylcarbamoyl)-14-ethyl-4,10,15,20-tetramethyl-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2,6,8,10,12,16(23),17,19,21(24)-nonaen-7-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4S,5S,14R,15R)-19-acetyl-5-[3-(aminomethylamino)-3-oxopropyl]-9-(aminomethylcarbamoyl)-14-ethyl-4,10,15,20-tetramethyl-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2,6,8,10,12,16(23),17,19,21(24)-nonaen-7-yl]acetate?
The IUPAC name of methyl 2-[(4S,5S,14R,15R)-19-acetyl-5-[3-(aminomethylamino)-3-oxopropyl]-9-(aminomethylcarbamoyl)-14-ethyl-4,10,15,20-tetramethyl-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2,6,8,10,12,16(23),17,19,21(24)-nonaen-7-yl]acetate (CID 59688258) is methyl 2-[(4S,5S,14R,15R)-19-acetyl-5-[3-(aminomethylamino)-3-oxopropyl]-9-(aminomethylcarbamoyl)-14-ethyl-4,10,15,20-tetramethyl-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2,6,8,10,12,16(23),17,19,21(24)-nonaen-7-yl]acetate.
What is the SMILES notation for methyl 2-[(4S,5S,14R,15R)-19-acetyl-5-[3-(aminomethylamino)-3-oxopropyl]-9-(aminomethylcarbamoyl)-14-ethyl-4,10,15,20-tetramethyl-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2,6,8,10,12,16(23),17,19,21(24)-nonaen-7-yl]acetate?
The canonical SMILES for methyl 2-[(4S,5S,14R,15R)-19-acetyl-5-[3-(aminomethylamino)-3-oxopropyl]-9-(aminomethylcarbamoyl)-14-ethyl-4,10,15,20-tetramethyl-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2,6,8,10,12,16(23),17,19,21(24)-nonaen-7-yl]acetate is CC[C@H]1C2=Cc3c(C)c(C(=O)NCN)c4n3C35n6c(c(C)c(C(C)=O)c6=CC(=[N+]23)[C@@H]1C)=CC1=[N+]5C(=C4CC(=O)OC)[C@@H](CCC(=O)NCN)[C@@H]1C.
What is the InChIKey of methyl 2-[(4S,5S,14R,15R)-19-acetyl-5-[3-(aminomethylamino)-3-oxopropyl]-9-(aminomethylcarbamoyl)-14-ethyl-4,10,15,20-tetramethyl-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2,6,8,10,12,16(23),17,19,21(24)-nonaen-7-yl]acetate?
The InChIKey is YEQWQGKCKNARHF-HIBGSNKYSA-P. The full InChI is InChI=1S/C38H44N8O5/c1-8-22-17(2)25-14-30-33(21(6)47)19(4)27-12-26-18(3)23(9-10-31(48)41-15-39)35-24(11-32(49)51-7)36-34(37(50)42-16-40)20(5)28-13-29(22)43(25)38(44(27)30,45(26)35)46(28)36/h12-14,17-18,22-23H,8-11,15-16,39-40H2,1-7H3/p+2/t17-,18+,22-,23+,38?/m1/s1.
What are the key properties of methyl 2-[(4S,5S,14R,15R)-19-acetyl-5-[3-(aminomethylamino)-3-oxopropyl]-9-(aminomethylcarbamoyl)-14-ethyl-4,10,15,20-tetramethyl-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2,6,8,10,12,16(23),17,19,21(24)-nonaen-7-yl]acetate?
methyl 2-[(4S,5S,14R,15R)-19-acetyl-5-[3-(aminomethylamino)-3-oxopropyl]-9-(aminomethylcarbamoyl)-14-ethyl-4,10,15,20-tetramethyl-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2,6,8,10,12,16(23),17,19,21(24)-nonaen-7-yl]acetate has a molecular weight of 694.84 g/mol, XLogP of 0.76, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4S,5S,14R,15R)-19-acetyl-5-[3-(aminomethylamino)-3-oxopropyl]-9-(aminomethylcarbamoyl)-14-ethyl-4,10,15,20-tetramethyl-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2,6,8,10,12,16(23),17,19,21(24)-nonaen-7-yl]acetate is sourced from PubChem (CID 59688258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).