1-[5-[17-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-30-(ethylamino)-4-(3-hydroxypropyl)-17-methyl-2,24,27-trioxo-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-8(29),9,19(28),20,22-pentaen-25-yl]-3-methyl-1-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]pent-3-enyl]-2-methylguanidine

C55H77N9O6 — CID 163181743

IUPAC1-[5-[17-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-30-(ethylamino)-4-(3-hydroxypropyl)-17-methyl-2,24,27-trioxo-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-8(29),9,19(28),20,22-pentaen-25-yl]-3-methyl-1-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]pent-3-enyl]-2-methylguanidine
SMILESCCNC1C=C2C=CCC3CCCCC(C)(CC4=CNC(N)C=C4)Cc4cccc5c4C(=O)C4(OC4(CC=C(C)CC(N/C(N)=N/C)C4=CCNC(NCNC)=C4)C5=O)C(=O)OC(CCCO)C1CC23
InChIInChI=1S/C55H77N9O6/c1-6-60-44-27-37-14-9-13-36-12-7-8-22-53(3,30-35-18-19-46(56)62-32-35)31-39-15-10-16-40-48(39)50(67)55(51(68)69-45(17-11-25-65)42(44)29-41(36)37)54(70-55,49(40)66)23-20-34(2)26-43(64-52(57)59-5)38-21-24-61-47(28-38)63-33-58-4/h9-10,14-16,18-21,27-28,32,36,41-46,58,60-63,65H,6-8,11-13,17,22-26,29-31,33,56H2,1-5H3,(H3,57,59,64)
InChIKeyZJOWVNDQOXLYPT-UHFFFAOYSA-N
MW960.28 g/mol
LogP4.98
Rot. Bonds16

About 1-[5-[17-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-30-(ethylamino)-4-(3-hydroxypropyl)-17-methyl-2,24,27-trioxo-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-8(29),9,19(28),20,22-pentaen-25-yl]-3-methyl-1-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]pent-3-enyl]-2-methylguanidine

1-[5-[17-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-30-(ethylamino)-4-(3-hydroxypropyl)-17-methyl-2,24,27-trioxo-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-8(29),9,19(28),20,22-pentaen-25-yl]-3-methyl-1-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]pent-3-enyl]-2-methylguanidine (PubChem CID 163181743) has the molecular formula C55H77N9O6 and a molecular weight of 960.28 g/mol. Its IUPAC name is 1-[5-[17-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-30-(ethylamino)-4-(3-hydroxypropyl)-17-methyl-2,24,27-trioxo-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-8(29),9,19(28),20,22-pentaen-25-yl]-3-methyl-1-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]pent-3-enyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[5-[17-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-30-(ethylamino)-4-(3-hydroxypropyl)-17-methyl-2,24,27-trioxo-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-8(29),9,19(28),20,22-pentaen-25-yl]-3-methyl-1-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]pent-3-enyl]-2-methylguanidine
PubChem CID163181743
Molecular FormulaC55H77N9O6
Molecular Weight960.28 g/mol
Exact Mass959.60
IUPAC Name1-[5-[17-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-30-(ethylamino)-4-(3-hydroxypropyl)-17-methyl-2,24,27-trioxo-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-8(29),9,19(28),20,22-pentaen-25-yl]-3-methyl-1-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]pent-3-enyl]-2-methylguanidine
SMILESCCNC1C=C2C=CCC3CCCCC(C)(CC4=CNC(N)C=C4)Cc4cccc5c4C(=O)C4(OC4(CC=C(C)CC(N/C(N)=N/C)C4=CCNC(NCNC)=C4)C5=O)C(=O)OC(CCCO)C1CC23
InChIInChI=1S/C55H77N9O6/c1-6-60-44-27-37-14-9-13-36-12-7-8-22-53(3,30-35-18-19-46(56)62-32-35)31-39-15-10-16-40-48(39)50(67)55(51(68)69-45(17-11-25-65)42(44)29-41(36)37)54(70-55,49(40)66)23-20-34(2)26-43(64-52(57)59-5)38-21-24-61-47(28-38)63-33-58-4/h9-10,14-16,18-21,27-28,32,36,41-46,58,60-63,65H,6-8,11-13,17,22-26,29-31,33,56H2,1-5H3,(H3,57,59,64)
InChIKeyZJOWVNDQOXLYPT-UHFFFAOYSA-N
XLogP4.98
TPSA229.78 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.28
LogP ≤ 54.98
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[17-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-30-(ethylamino)-4-(3-hydroxypropyl)-17-methyl-2,24,27-trioxo-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-8(29),9,19(28),20,22-pentaen-25-yl]-3-methyl-1-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]pent-3-enyl]-2-methylguanidine?
The IUPAC name of 1-[5-[17-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-30-(ethylamino)-4-(3-hydroxypropyl)-17-methyl-2,24,27-trioxo-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-8(29),9,19(28),20,22-pentaen-25-yl]-3-methyl-1-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]pent-3-enyl]-2-methylguanidine (CID 163181743) is 1-[5-[17-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-30-(ethylamino)-4-(3-hydroxypropyl)-17-methyl-2,24,27-trioxo-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-8(29),9,19(28),20,22-pentaen-25-yl]-3-methyl-1-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]pent-3-enyl]-2-methylguanidine.
What is the SMILES notation for 1-[5-[17-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-30-(ethylamino)-4-(3-hydroxypropyl)-17-methyl-2,24,27-trioxo-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-8(29),9,19(28),20,22-pentaen-25-yl]-3-methyl-1-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]pent-3-enyl]-2-methylguanidine?
The canonical SMILES for 1-[5-[17-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-30-(ethylamino)-4-(3-hydroxypropyl)-17-methyl-2,24,27-trioxo-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-8(29),9,19(28),20,22-pentaen-25-yl]-3-methyl-1-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]pent-3-enyl]-2-methylguanidine is CCNC1C=C2C=CCC3CCCCC(C)(CC4=CNC(N)C=C4)Cc4cccc5c4C(=O)C4(OC4(CC=C(C)CC(N/C(N)=N/C)C4=CCNC(NCNC)=C4)C5=O)C(=O)OC(CCCO)C1CC23.
What is the InChIKey of 1-[5-[17-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-30-(ethylamino)-4-(3-hydroxypropyl)-17-methyl-2,24,27-trioxo-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-8(29),9,19(28),20,22-pentaen-25-yl]-3-methyl-1-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]pent-3-enyl]-2-methylguanidine?
The InChIKey is ZJOWVNDQOXLYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H77N9O6/c1-6-60-44-27-37-14-9-13-36-12-7-8-22-53(3,30-35-18-19-46(56)62-32-35)31-39-15-10-16-40-48(39)50(67)55(51(68)69-45(17-11-25-65)42(44)29-41(36)37)54(70-55,49(40)66)23-20-34(2)26-43(64-52(57)59-5)38-21-24-61-47(28-38)63-33-58-4/h9-10,14-16,18-21,27-28,32,36,41-46,58,60-63,65H,6-8,11-13,17,22-26,29-31,33,56H2,1-5H3,(H3,57,59,64).
What are the key properties of 1-[5-[17-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-30-(ethylamino)-4-(3-hydroxypropyl)-17-methyl-2,24,27-trioxo-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-8(29),9,19(28),20,22-pentaen-25-yl]-3-methyl-1-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]pent-3-enyl]-2-methylguanidine?
1-[5-[17-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-30-(ethylamino)-4-(3-hydroxypropyl)-17-methyl-2,24,27-trioxo-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-8(29),9,19(28),20,22-pentaen-25-yl]-3-methyl-1-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]pent-3-enyl]-2-methylguanidine has a molecular weight of 960.28 g/mol, XLogP of 4.98, 16 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[17-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-30-(ethylamino)-4-(3-hydroxypropyl)-17-methyl-2,24,27-trioxo-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-8(29),9,19(28),20,22-pentaen-25-yl]-3-methyl-1-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]pent-3-enyl]-2-methylguanidine is sourced from PubChem (CID 163181743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).