N-[6-amino-1-(7,24,35-trihydroxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexan-2-yl]-1-hydroxy-6-oxopyridine-2-carboxamide

C47H61N15O15 — CID 129302809

IUPACN-[6-amino-1-(7,24,35-trihydroxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexan-2-yl]-1-hydroxy-6-oxopyridine-2-carboxamide
SMILESNCCCCC(CN1CCNC(=O)c2ccc(n(O)c2=O)C(=O)NCCN2CCNC(=O)c3ccc(c(=O)n3O)C(=O)NCCN(CCNC(=O)c3ccc(n(O)c3=O)C(=O)NCC2)CC1)NC(=O)c1cccc(=O)n1O
InChIInChI=1S/C47H61N15O15/c48-13-2-1-4-29(55-44(70)33-5-3-6-37(63)59(33)74)28-58-25-19-51-40(66)32-9-12-36(62(77)47(32)73)43(69)54-18-22-56-20-16-52-41(67)34-10-7-30(45(71)60(34)75)38(64)49-14-23-57(26-27-58)24-15-50-39(65)31-8-11-35(61(76)46(31)72)42(68)53-17-21-56/h3,5-12,29,74-77H,1-2,4,13-28,48H2,(H,49,64)(H,50,65)(H,51,66)(H,52,67)(H,53,68)(H,54,69)(H,55,70)
InChIKeyVDKLKMJTVBQTBN-UHFFFAOYSA-N
MW1076.09 g/mol
LogP-5.08
Rot. Bonds8

About N-[6-amino-1-(7,24,35-trihydroxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexan-2-yl]-1-hydroxy-6-oxopyridine-2-carboxamide

N-[6-amino-1-(7,24,35-trihydroxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexan-2-yl]-1-hydroxy-6-oxopyridine-2-carboxamide (PubChem CID 129302809) has the molecular formula C47H61N15O15 and a molecular weight of 1076.09 g/mol. Its IUPAC name is N-[6-amino-1-(7,24,35-trihydroxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexan-2-yl]-1-hydroxy-6-oxopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[6-amino-1-(7,24,35-trihydroxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexan-2-yl]-1-hydroxy-6-oxopyridine-2-carboxamide
PubChem CID129302809
Molecular FormulaC47H61N15O15
Molecular Weight1076.09 g/mol
Exact Mass1075.45
IUPAC NameN-[6-amino-1-(7,24,35-trihydroxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexan-2-yl]-1-hydroxy-6-oxopyridine-2-carboxamide
SMILESNCCCCC(CN1CCNC(=O)c2ccc(n(O)c2=O)C(=O)NCCN2CCNC(=O)c3ccc(c(=O)n3O)C(=O)NCCN(CCNC(=O)c3ccc(n(O)c3=O)C(=O)NCC2)CC1)NC(=O)c1cccc(=O)n1O
InChIInChI=1S/C47H61N15O15/c48-13-2-1-4-29(55-44(70)33-5-3-6-37(63)59(33)74)28-58-25-19-51-40(66)32-9-12-36(62(77)47(32)73)43(69)54-18-22-56-20-16-52-41(67)34-10-7-30(45(71)60(34)75)38(64)49-14-23-57(26-27-58)24-15-50-39(65)31-8-11-35(61(76)46(31)72)42(68)53-17-21-56/h3,5-12,29,74-77H,1-2,4,13-28,48H2,(H,49,64)(H,50,65)(H,51,66)(H,52,67)(H,53,68)(H,54,69)(H,55,70)
InChIKeyVDKLKMJTVBQTBN-UHFFFAOYSA-N
XLogP-5.08
TPSA408.36 Ų
H-Bond Donors12
H-Bond Acceptors23
Rotatable Bonds8
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001076.09
LogP ≤ 5-5.08
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Analyze N-[6-amino-1-(7,24,35-trihydroxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexan-2-yl]-1-hydroxy-6-oxopyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(7,24,35-trihydroxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexan-2-yl]-1-hydroxy-6-oxopyridine-2-carboxamide?
The IUPAC name of N-[6-amino-1-(7,24,35-trihydroxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexan-2-yl]-1-hydroxy-6-oxopyridine-2-carboxamide (CID 129302809) is N-[6-amino-1-(7,24,35-trihydroxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexan-2-yl]-1-hydroxy-6-oxopyridine-2-carboxamide.
What is the SMILES notation for N-[6-amino-1-(7,24,35-trihydroxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexan-2-yl]-1-hydroxy-6-oxopyridine-2-carboxamide?
The canonical SMILES for N-[6-amino-1-(7,24,35-trihydroxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexan-2-yl]-1-hydroxy-6-oxopyridine-2-carboxamide is NCCCCC(CN1CCNC(=O)c2ccc(n(O)c2=O)C(=O)NCCN2CCNC(=O)c3ccc(c(=O)n3O)C(=O)NCCN(CCNC(=O)c3ccc(n(O)c3=O)C(=O)NCC2)CC1)NC(=O)c1cccc(=O)n1O.
What is the InChIKey of N-[6-amino-1-(7,24,35-trihydroxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexan-2-yl]-1-hydroxy-6-oxopyridine-2-carboxamide?
The InChIKey is VDKLKMJTVBQTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H61N15O15/c48-13-2-1-4-29(55-44(70)33-5-3-6-37(63)59(33)74)28-58-25-19-51-40(66)32-9-12-36(62(77)47(32)73)43(69)54-18-22-56-20-16-52-41(67)34-10-7-30(45(71)60(34)75)38(64)49-14-23-57(26-27-58)24-15-50-39(65)31-8-11-35(61(76)46(31)72)42(68)53-17-21-56/h3,5-12,29,74-77H,1-2,4,13-28,48H2,(H,49,64)(H,50,65)(H,51,66)(H,52,67)(H,53,68)(H,54,69)(H,55,70).
What are the key properties of N-[6-amino-1-(7,24,35-trihydroxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexan-2-yl]-1-hydroxy-6-oxopyridine-2-carboxamide?
N-[6-amino-1-(7,24,35-trihydroxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexan-2-yl]-1-hydroxy-6-oxopyridine-2-carboxamide has a molecular weight of 1076.09 g/mol, XLogP of -5.08, 8 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(7,24,35-trihydroxy-5,8,10,21,23,26,33,36,38-nonaoxo-1,4,7,11,14,17,20,24,27,32,35,39-dodecazapentacyclo[15.12.12.26,9.222,25.234,37]heptatetraconta-6(47),9(46),22(45),25(44),34(43),37(42)-hexaen-14-yl)hexan-2-yl]-1-hydroxy-6-oxopyridine-2-carboxamide is sourced from PubChem (CID 129302809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).