(4S,8R)-N-[2-(2-aminoethoxy)ethyl]-12,33-dihydroxy-20-(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,13,15,30,32-hexaoxo-25-(6-oxo-1H-pyridine-2-carbonyl)-6-oxa-3,9,12,16,20,25,29,33-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide

C45H54N12O16 — CID 135209122

IUPAC(4S,8R)-N-[2-(2-aminoethoxy)ethyl]-12,33-dihydroxy-20-(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,13,15,30,32-hexaoxo-25-(6-oxo-1H-pyridine-2-carbonyl)-6-oxa-3,9,12,16,20,25,29,33-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide
SMILESNCCOCCNC(=O)C1CCCN(C(=O)c2cccc(=O)[nH]2)CCCNC(=O)c2ccc(n(O)c2=O)C(=O)N[C@@H]2COC[C@@H]2NC(=O)c2ccc(c(=O)n2O)C(=O)NCCCN1C(=O)c1cccc(=O)n1O
InChIInChI=1S/C45H54N12O16/c46-15-22-72-23-18-49-39(62)31-8-3-19-53(44(67)28-6-1-9-35(58)50-28)20-4-16-47-37(60)26-11-13-32(56(70)42(26)65)40(63)51-29-24-73-25-30(29)52-41(64)33-14-12-27(43(66)57(33)71)38(61)48-17-5-21-54(31)45(68)34-7-2-10-36(59)55(34)69/h1-2,6-7,9-14,29-31,69-71H,3-5,8,15-25,46H2,(H,47,60)(H,48,61)(H,49,62)(H,50,58)(H,51,63)(H,52,64)/t29-,30+,31?/m1/s1
InChIKeyHKJOWWSDIGCOTE-AWZUCMKVSA-N
MW1018.99 g/mol
LogP-3.72
Rot. Bonds8

About (4S,8R)-N-[2-(2-aminoethoxy)ethyl]-12,33-dihydroxy-20-(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,13,15,30,32-hexaoxo-25-(6-oxo-1H-pyridine-2-carbonyl)-6-oxa-3,9,12,16,20,25,29,33-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide

(4S,8R)-N-[2-(2-aminoethoxy)ethyl]-12,33-dihydroxy-20-(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,13,15,30,32-hexaoxo-25-(6-oxo-1H-pyridine-2-carbonyl)-6-oxa-3,9,12,16,20,25,29,33-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide (PubChem CID 135209122) has the molecular formula C45H54N12O16 and a molecular weight of 1018.99 g/mol. Its IUPAC name is (4S,8R)-N-[2-(2-aminoethoxy)ethyl]-12,33-dihydroxy-20-(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,13,15,30,32-hexaoxo-25-(6-oxo-1H-pyridine-2-carbonyl)-6-oxa-3,9,12,16,20,25,29,33-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide.

Molecular Properties

Compound Name(4S,8R)-N-[2-(2-aminoethoxy)ethyl]-12,33-dihydroxy-20-(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,13,15,30,32-hexaoxo-25-(6-oxo-1H-pyridine-2-carbonyl)-6-oxa-3,9,12,16,20,25,29,33-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide
PubChem CID135209122
Molecular FormulaC45H54N12O16
Molecular Weight1018.99 g/mol
Exact Mass1018.38
IUPAC Name(4S,8R)-N-[2-(2-aminoethoxy)ethyl]-12,33-dihydroxy-20-(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,13,15,30,32-hexaoxo-25-(6-oxo-1H-pyridine-2-carbonyl)-6-oxa-3,9,12,16,20,25,29,33-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide
SMILESNCCOCCNC(=O)C1CCCN(C(=O)c2cccc(=O)[nH]2)CCCNC(=O)c2ccc(n(O)c2=O)C(=O)N[C@@H]2COC[C@@H]2NC(=O)c2ccc(c(=O)n2O)C(=O)NCCCN1C(=O)c1cccc(=O)n1O
InChIInChI=1S/C45H54N12O16/c46-15-22-72-23-18-49-39(62)31-8-3-19-53(44(67)28-6-1-9-35(58)50-28)20-4-16-47-37(60)26-11-13-32(56(70)42(26)65)40(63)51-29-24-73-25-30(29)52-41(64)33-14-12-27(43(66)57(33)71)38(61)48-17-5-21-54(31)45(68)34-7-2-10-36(59)55(34)69/h1-2,6-7,9-14,29-31,69-71H,3-5,8,15-25,46H2,(H,47,60)(H,48,61)(H,49,62)(H,50,58)(H,51,63)(H,52,64)/t29-,30+,31?/m1/s1
InChIKeyHKJOWWSDIGCOTE-AWZUCMKVSA-N
XLogP-3.72
TPSA390.15 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001018.99
LogP ≤ 5-3.72
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (4S,8R)-N-[2-(2-aminoethoxy)ethyl]-12,33-dihydroxy-20-(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,13,15,30,32-hexaoxo-25-(6-oxo-1H-pyridine-2-carbonyl)-6-oxa-3,9,12,16,20,25,29,33-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-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 (4S,8R)-N-[2-(2-aminoethoxy)ethyl]-12,33-dihydroxy-20-(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,13,15,30,32-hexaoxo-25-(6-oxo-1H-pyridine-2-carbonyl)-6-oxa-3,9,12,16,20,25,29,33-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide?
The IUPAC name of (4S,8R)-N-[2-(2-aminoethoxy)ethyl]-12,33-dihydroxy-20-(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,13,15,30,32-hexaoxo-25-(6-oxo-1H-pyridine-2-carbonyl)-6-oxa-3,9,12,16,20,25,29,33-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide (CID 135209122) is (4S,8R)-N-[2-(2-aminoethoxy)ethyl]-12,33-dihydroxy-20-(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,13,15,30,32-hexaoxo-25-(6-oxo-1H-pyridine-2-carbonyl)-6-oxa-3,9,12,16,20,25,29,33-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide.
What is the SMILES notation for (4S,8R)-N-[2-(2-aminoethoxy)ethyl]-12,33-dihydroxy-20-(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,13,15,30,32-hexaoxo-25-(6-oxo-1H-pyridine-2-carbonyl)-6-oxa-3,9,12,16,20,25,29,33-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide?
The canonical SMILES for (4S,8R)-N-[2-(2-aminoethoxy)ethyl]-12,33-dihydroxy-20-(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,13,15,30,32-hexaoxo-25-(6-oxo-1H-pyridine-2-carbonyl)-6-oxa-3,9,12,16,20,25,29,33-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide is NCCOCCNC(=O)C1CCCN(C(=O)c2cccc(=O)[nH]2)CCCNC(=O)c2ccc(n(O)c2=O)C(=O)N[C@@H]2COC[C@@H]2NC(=O)c2ccc(c(=O)n2O)C(=O)NCCCN1C(=O)c1cccc(=O)n1O.
What is the InChIKey of (4S,8R)-N-[2-(2-aminoethoxy)ethyl]-12,33-dihydroxy-20-(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,13,15,30,32-hexaoxo-25-(6-oxo-1H-pyridine-2-carbonyl)-6-oxa-3,9,12,16,20,25,29,33-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide?
The InChIKey is HKJOWWSDIGCOTE-AWZUCMKVSA-N. The full InChI is InChI=1S/C45H54N12O16/c46-15-22-72-23-18-49-39(62)31-8-3-19-53(44(67)28-6-1-9-35(58)50-28)20-4-16-47-37(60)26-11-13-32(56(70)42(26)65)40(63)51-29-24-73-25-30(29)52-41(64)33-14-12-27(43(66)57(33)71)38(61)48-17-5-21-54(31)45(68)34-7-2-10-36(59)55(34)69/h1-2,6-7,9-14,29-31,69-71H,3-5,8,15-25,46H2,(H,47,60)(H,48,61)(H,49,62)(H,50,58)(H,51,63)(H,52,64)/t29-,30+,31?/m1/s1.
What are the key properties of (4S,8R)-N-[2-(2-aminoethoxy)ethyl]-12,33-dihydroxy-20-(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,13,15,30,32-hexaoxo-25-(6-oxo-1H-pyridine-2-carbonyl)-6-oxa-3,9,12,16,20,25,29,33-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide?
(4S,8R)-N-[2-(2-aminoethoxy)ethyl]-12,33-dihydroxy-20-(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,13,15,30,32-hexaoxo-25-(6-oxo-1H-pyridine-2-carbonyl)-6-oxa-3,9,12,16,20,25,29,33-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide has a molecular weight of 1018.99 g/mol, XLogP of -3.72, 8 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8R)-N-[2-(2-aminoethoxy)ethyl]-12,33-dihydroxy-20-(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,13,15,30,32-hexaoxo-25-(6-oxo-1H-pyridine-2-carbonyl)-6-oxa-3,9,12,16,20,25,29,33-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide is sourced from PubChem (CID 135209122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).