(4S,8R)-35-methyl-20-(1-methyl-6-oxopyridine-2-carbonyl)-2,10,12,15,30,34-hexaoxo-25-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)-13-phenylmethoxy-N-(2-propoxyethyl)-6-oxa-3,9,13,16,20,25,29-heptazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(33),11(37),14(36),31-tetraene-21-carboxamide

C63H72N10O15 — CID 158281400

IUPAC(4S,8R)-35-methyl-20-(1-methyl-6-oxopyridine-2-carbonyl)-2,10,12,15,30,34-hexaoxo-25-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)-13-phenylmethoxy-N-(2-propoxyethyl)-6-oxa-3,9,13,16,20,25,29-heptazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(33),11(37),14(36),31-tetraene-21-carboxamide
SMILESCCCOCCNC(=O)C1CCCN(C(=O)c2cccc(=O)n2OCc2ccccc2)CCCNC(=O)C2=CC=C(C(=O)N[C@@H]3COC[C@@H]3NC(=O)c3ccc(n(OCc4ccccc4)c3=O)C(=O)NCCCN1C(=O)c1cccc(=O)n1C)C(=O)C2C
InChIInChI=1S/C63H72N10O15/c1-4-35-85-36-31-66-59(80)49-22-13-32-70(62(83)52-21-12-24-54(75)72(52)87-37-42-16-7-5-8-17-42)33-14-29-64-56(77)44-25-26-45(55(76)41(44)2)57(78)67-47-39-86-40-48(47)68-58(79)46-27-28-50(73(61(46)82)88-38-43-18-9-6-10-19-43)60(81)65-30-15-34-71(49)63(84)51-20-11-23-53(74)69(51)3/h5-12,16-21,23-28,41,47-49H,4,13-15,22,29-40H2,1-3H3,(H,64,77)(H,65,81)(H,66,80)(H,67,78)(H,68,79)/t41?,47-,48+,49?/m1/s1
InChIKeyHMEFXOMNZRXHOI-BFGVUOIVSA-N
MW1209.32 g/mol
LogP1.27
Rot. Bonds14

About (4S,8R)-35-methyl-20-(1-methyl-6-oxopyridine-2-carbonyl)-2,10,12,15,30,34-hexaoxo-25-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)-13-phenylmethoxy-N-(2-propoxyethyl)-6-oxa-3,9,13,16,20,25,29-heptazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(33),11(37),14(36),31-tetraene-21-carboxamide

(4S,8R)-35-methyl-20-(1-methyl-6-oxopyridine-2-carbonyl)-2,10,12,15,30,34-hexaoxo-25-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)-13-phenylmethoxy-N-(2-propoxyethyl)-6-oxa-3,9,13,16,20,25,29-heptazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(33),11(37),14(36),31-tetraene-21-carboxamide (PubChem CID 158281400) has the molecular formula C63H72N10O15 and a molecular weight of 1209.32 g/mol. Its IUPAC name is (4S,8R)-35-methyl-20-(1-methyl-6-oxopyridine-2-carbonyl)-2,10,12,15,30,34-hexaoxo-25-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)-13-phenylmethoxy-N-(2-propoxyethyl)-6-oxa-3,9,13,16,20,25,29-heptazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(33),11(37),14(36),31-tetraene-21-carboxamide.

Molecular Properties

Compound Name(4S,8R)-35-methyl-20-(1-methyl-6-oxopyridine-2-carbonyl)-2,10,12,15,30,34-hexaoxo-25-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)-13-phenylmethoxy-N-(2-propoxyethyl)-6-oxa-3,9,13,16,20,25,29-heptazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(33),11(37),14(36),31-tetraene-21-carboxamide
PubChem CID158281400
Molecular FormulaC63H72N10O15
Molecular Weight1209.32 g/mol
Exact Mass1208.52
IUPAC Name(4S,8R)-35-methyl-20-(1-methyl-6-oxopyridine-2-carbonyl)-2,10,12,15,30,34-hexaoxo-25-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)-13-phenylmethoxy-N-(2-propoxyethyl)-6-oxa-3,9,13,16,20,25,29-heptazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(33),11(37),14(36),31-tetraene-21-carboxamide
SMILESCCCOCCNC(=O)C1CCCN(C(=O)c2cccc(=O)n2OCc2ccccc2)CCCNC(=O)C2=CC=C(C(=O)N[C@@H]3COC[C@@H]3NC(=O)c3ccc(n(OCc4ccccc4)c3=O)C(=O)NCCCN1C(=O)c1cccc(=O)n1C)C(=O)C2C
InChIInChI=1S/C63H72N10O15/c1-4-35-85-36-31-66-59(80)49-22-13-32-70(62(83)52-21-12-24-54(75)72(52)87-37-42-16-7-5-8-17-42)33-14-29-64-56(77)44-25-26-45(55(76)41(44)2)57(78)67-47-39-86-40-48(47)68-58(79)46-27-28-50(73(61(46)82)88-38-43-18-9-6-10-19-43)60(81)65-30-15-34-71(49)63(84)51-20-11-23-53(74)69(51)3/h5-12,16-21,23-28,41,47-49H,4,13-15,22,29-40H2,1-3H3,(H,64,77)(H,65,81)(H,66,80)(H,67,78)(H,68,79)/t41?,47-,48+,49?/m1/s1
InChIKeyHMEFXOMNZRXHOI-BFGVUOIVSA-N
XLogP1.27
TPSA306.11 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001209.32
LogP ≤ 51.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4S,8R)-35-methyl-20-(1-methyl-6-oxopyridine-2-carbonyl)-2,10,12,15,30,34-hexaoxo-25-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)-13-phenylmethoxy-N-(2-propoxyethyl)-6-oxa-3,9,13,16,20,25,29-heptazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(33),11(37),14(36),31-tetraene-21-carboxamide with MolForge

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Related Compounds

tert-butyl N-[2-[2-[(10-methyl-2,7,9,12,27,30-hexaoxo-29-phenylmethoxy-3,6,10,13,17,22,26,29-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl)amino]ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[[10-methyl-22-(1-methyl-6-oxopyridine-2-carbonyl)-2,7,9,12,27,30-hexaoxo-17-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)-29-phenylmethoxy-3,6,10,13,17,22,26,29-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl]amino]ethoxy]ethyl]carbamate;6-oxo-1-phenylmethoxypyridine-2-carboxylic acid
CID 158634428
2-(2-aminoethoxy)ethanamine;(4S,8R)-N-[2-(2-aminoethoxy)ethyl]-13,32-dihydroxy-20,25-bis[1-hydroxy-5-(2-methylpropanoyl)-6-oxopyridine-2-carbonyl]-2,10,12,15,30,33-hexaoxo-6-oxa-3,9,13,16,20,25,29,32-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]-13,32-dihydroxy-20,25-bis[1-hydroxy-6-(2-methylpropanoyl)-2-oxopyridine-3-carbonyl]-2,10,12,15,30,33-hexaoxo-6-oxa-3,9,13,16,20,25,29,32-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide;3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;2-(2-methoxyethoxy)ethanamine
CID 158886712
2,5-bis(3-aminopropylamino)-N-(2-propoxyethyl)pentanamide;30-methyl-2,7,10,12,27,29-hexaoxo-9-phenylmethoxy-N-(2-propoxyethyl)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-18-carboxamide;1-methyl-6-oxo-N-[2-[[6-oxo-1-phenylmethoxy-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carbonyl]amino]ethyl]-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carboxamide;6-oxo-1-phenylmethoxypyridine-2-carboxylic acid
CID 162103256
(3R)-1-acetyl-N-(2-phenylmethoxyethyl)piperidine-3-carboxamide
CID 97197580
1-acetyl-N-[2-(2-methylprop-2-enoxy)ethyl]pyrrolidine-2-carboxamide
CID 71849160
benzyl (2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-3-methylbutanoate
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CID 92729848
(2S)-1-[(2S)-2-benzamidopropanoyl]-N-ethylpyrrolidine-2-carboxamide
CID 54309979
1-benzoyl-N-[2-(methylamino)ethyl]pyrrolidine-2-carboxamide
CID 119503511
benzyl (2R)-2-[[(2S)-1-(2-amino-2-oxoethoxy)-4-methylpentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 57251390
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CID 10496803

Frequently Asked Questions

What is the IUPAC name of (4S,8R)-35-methyl-20-(1-methyl-6-oxopyridine-2-carbonyl)-2,10,12,15,30,34-hexaoxo-25-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)-13-phenylmethoxy-N-(2-propoxyethyl)-6-oxa-3,9,13,16,20,25,29-heptazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(33),11(37),14(36),31-tetraene-21-carboxamide?
The IUPAC name of (4S,8R)-35-methyl-20-(1-methyl-6-oxopyridine-2-carbonyl)-2,10,12,15,30,34-hexaoxo-25-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)-13-phenylmethoxy-N-(2-propoxyethyl)-6-oxa-3,9,13,16,20,25,29-heptazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(33),11(37),14(36),31-tetraene-21-carboxamide (CID 158281400) is (4S,8R)-35-methyl-20-(1-methyl-6-oxopyridine-2-carbonyl)-2,10,12,15,30,34-hexaoxo-25-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)-13-phenylmethoxy-N-(2-propoxyethyl)-6-oxa-3,9,13,16,20,25,29-heptazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(33),11(37),14(36),31-tetraene-21-carboxamide.
What is the SMILES notation for (4S,8R)-35-methyl-20-(1-methyl-6-oxopyridine-2-carbonyl)-2,10,12,15,30,34-hexaoxo-25-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)-13-phenylmethoxy-N-(2-propoxyethyl)-6-oxa-3,9,13,16,20,25,29-heptazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(33),11(37),14(36),31-tetraene-21-carboxamide?
The canonical SMILES for (4S,8R)-35-methyl-20-(1-methyl-6-oxopyridine-2-carbonyl)-2,10,12,15,30,34-hexaoxo-25-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)-13-phenylmethoxy-N-(2-propoxyethyl)-6-oxa-3,9,13,16,20,25,29-heptazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(33),11(37),14(36),31-tetraene-21-carboxamide is CCCOCCNC(=O)C1CCCN(C(=O)c2cccc(=O)n2OCc2ccccc2)CCCNC(=O)C2=CC=C(C(=O)N[C@@H]3COC[C@@H]3NC(=O)c3ccc(n(OCc4ccccc4)c3=O)C(=O)NCCCN1C(=O)c1cccc(=O)n1C)C(=O)C2C.
What is the InChIKey of (4S,8R)-35-methyl-20-(1-methyl-6-oxopyridine-2-carbonyl)-2,10,12,15,30,34-hexaoxo-25-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)-13-phenylmethoxy-N-(2-propoxyethyl)-6-oxa-3,9,13,16,20,25,29-heptazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(33),11(37),14(36),31-tetraene-21-carboxamide?
The InChIKey is HMEFXOMNZRXHOI-BFGVUOIVSA-N. The full InChI is InChI=1S/C63H72N10O15/c1-4-35-85-36-31-66-59(80)49-22-13-32-70(62(83)52-21-12-24-54(75)72(52)87-37-42-16-7-5-8-17-42)33-14-29-64-56(77)44-25-26-45(55(76)41(44)2)57(78)67-47-39-86-40-48(47)68-58(79)46-27-28-50(73(61(46)82)88-38-43-18-9-6-10-19-43)60(81)65-30-15-34-71(49)63(84)51-20-11-23-53(74)69(51)3/h5-12,16-21,23-28,41,47-49H,4,13-15,22,29-40H2,1-3H3,(H,64,77)(H,65,81)(H,66,80)(H,67,78)(H,68,79)/t41?,47-,48+,49?/m1/s1.
What are the key properties of (4S,8R)-35-methyl-20-(1-methyl-6-oxopyridine-2-carbonyl)-2,10,12,15,30,34-hexaoxo-25-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)-13-phenylmethoxy-N-(2-propoxyethyl)-6-oxa-3,9,13,16,20,25,29-heptazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(33),11(37),14(36),31-tetraene-21-carboxamide?
(4S,8R)-35-methyl-20-(1-methyl-6-oxopyridine-2-carbonyl)-2,10,12,15,30,34-hexaoxo-25-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)-13-phenylmethoxy-N-(2-propoxyethyl)-6-oxa-3,9,13,16,20,25,29-heptazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(33),11(37),14(36),31-tetraene-21-carboxamide has a molecular weight of 1209.32 g/mol, XLogP of 1.27, 14 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8R)-35-methyl-20-(1-methyl-6-oxopyridine-2-carbonyl)-2,10,12,15,30,34-hexaoxo-25-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)-13-phenylmethoxy-N-(2-propoxyethyl)-6-oxa-3,9,13,16,20,25,29-heptazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(33),11(37),14(36),31-tetraene-21-carboxamide is sourced from PubChem (CID 158281400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).