2-[(4S,9R,22R,23S)-2,13-dioxo-7-(pyridin-3-ylmethyl)-19-oxa-1,7,12,27-tetrazatetracyclo[20.3.1.114,18.04,9]heptacosa-14(27),15,17-trien-23-yl]-N-propan-2-ylacetamide

C33H46N6O4 — CID 146117427

IUPAC2-[(4S,9R,22R,23S)-2,13-dioxo-7-(pyridin-3-ylmethyl)-19-oxa-1,7,12,27-tetrazatetracyclo[20.3.1.114,18.04,9]heptacosa-14(27),15,17-trien-23-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)C[C@@H]1CCN2C[C@@H]1CCOc1cccc(n1)C(=O)NCC[C@H]1CN(Cc3cccnc3)CC[C@H]1CC2=O
InChIInChI=1S/C33H46N6O4/c1-23(2)36-30(40)17-25-10-15-39-22-28(25)11-16-43-31-7-3-6-29(37-31)33(42)35-13-8-27-21-38(14-9-26(27)18-32(39)41)20-24-5-4-12-34-19-24/h3-7,12,19,23,25-28H,8-11,13-18,20-22H2,1-2H3,(H,35,42)(H,36,40)/t25-,26-,27-,28-/m0/s1
InChIKeyBKARYTGKNPRTLU-LJWNLINESA-N
MW590.77 g/mol
LogP3.29
Rot. Bonds5

About 2-[(4S,9R,22R,23S)-2,13-dioxo-7-(pyridin-3-ylmethyl)-19-oxa-1,7,12,27-tetrazatetracyclo[20.3.1.114,18.04,9]heptacosa-14(27),15,17-trien-23-yl]-N-propan-2-ylacetamide

2-[(4S,9R,22R,23S)-2,13-dioxo-7-(pyridin-3-ylmethyl)-19-oxa-1,7,12,27-tetrazatetracyclo[20.3.1.114,18.04,9]heptacosa-14(27),15,17-trien-23-yl]-N-propan-2-ylacetamide (PubChem CID 146117427) has the molecular formula C33H46N6O4 and a molecular weight of 590.77 g/mol. Its IUPAC name is 2-[(4S,9R,22R,23S)-2,13-dioxo-7-(pyridin-3-ylmethyl)-19-oxa-1,7,12,27-tetrazatetracyclo[20.3.1.114,18.04,9]heptacosa-14(27),15,17-trien-23-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(4S,9R,22R,23S)-2,13-dioxo-7-(pyridin-3-ylmethyl)-19-oxa-1,7,12,27-tetrazatetracyclo[20.3.1.114,18.04,9]heptacosa-14(27),15,17-trien-23-yl]-N-propan-2-ylacetamide
PubChem CID146117427
Molecular FormulaC33H46N6O4
Molecular Weight590.77 g/mol
Exact Mass590.36
IUPAC Name2-[(4S,9R,22R,23S)-2,13-dioxo-7-(pyridin-3-ylmethyl)-19-oxa-1,7,12,27-tetrazatetracyclo[20.3.1.114,18.04,9]heptacosa-14(27),15,17-trien-23-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)C[C@@H]1CCN2C[C@@H]1CCOc1cccc(n1)C(=O)NCC[C@H]1CN(Cc3cccnc3)CC[C@H]1CC2=O
InChIInChI=1S/C33H46N6O4/c1-23(2)36-30(40)17-25-10-15-39-22-28(25)11-16-43-31-7-3-6-29(37-31)33(42)35-13-8-27-21-38(14-9-26(27)18-32(39)41)20-24-5-4-12-34-19-24/h3-7,12,19,23,25-28H,8-11,13-18,20-22H2,1-2H3,(H,35,42)(H,36,40)/t25-,26-,27-,28-/m0/s1
InChIKeyBKARYTGKNPRTLU-LJWNLINESA-N
XLogP3.29
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.77
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(4S,9R,22R,23S)-2,13-dioxo-7-(pyridin-3-ylmethyl)-19-oxa-1,7,12,27-tetrazatetracyclo[20.3.1.114,18.04,9]heptacosa-14(27),15,17-trien-23-yl]-N-propan-2-ylacetamide with MolForge

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Related Compounds

(4S,9R,22R,23S)-7-benzyl-23-(2-oxo-2-pyrrolidin-1-ylethyl)-19-oxa-1,7,12,27-tetrazatetracyclo[20.3.1.114,18.04,9]heptacosa-14(27),15,17-triene-2,13-dione
CID 146117394
3-[[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]pyridine
CID 91916522
N-[1-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 154766014
methyl (3S)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 142605380
4-(pyridin-3-ylmethyl)piperazine-2-carboxylic acid
CID 71649668
(6R)-1-acetyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid
CID 95804985
4-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyrimidin-2-amine
CID 45220184
N-cyclopropyl-2-[(16S,17S)-2-oxo-4-(pyridin-3-ylmethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide
CID 171135639
[(3aR,6aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
CID 97452906
3-[[4-[(3S)-1-[(3-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]methyl]pyridine
CID 42293192
3-[(3R)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 42195446
2-[(3aR,7S,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 155828781

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,9R,22R,23S)-2,13-dioxo-7-(pyridin-3-ylmethyl)-19-oxa-1,7,12,27-tetrazatetracyclo[20.3.1.114,18.04,9]heptacosa-14(27),15,17-trien-23-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(4S,9R,22R,23S)-2,13-dioxo-7-(pyridin-3-ylmethyl)-19-oxa-1,7,12,27-tetrazatetracyclo[20.3.1.114,18.04,9]heptacosa-14(27),15,17-trien-23-yl]-N-propan-2-ylacetamide (CID 146117427) is 2-[(4S,9R,22R,23S)-2,13-dioxo-7-(pyridin-3-ylmethyl)-19-oxa-1,7,12,27-tetrazatetracyclo[20.3.1.114,18.04,9]heptacosa-14(27),15,17-trien-23-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(4S,9R,22R,23S)-2,13-dioxo-7-(pyridin-3-ylmethyl)-19-oxa-1,7,12,27-tetrazatetracyclo[20.3.1.114,18.04,9]heptacosa-14(27),15,17-trien-23-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(4S,9R,22R,23S)-2,13-dioxo-7-(pyridin-3-ylmethyl)-19-oxa-1,7,12,27-tetrazatetracyclo[20.3.1.114,18.04,9]heptacosa-14(27),15,17-trien-23-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)C[C@@H]1CCN2C[C@@H]1CCOc1cccc(n1)C(=O)NCC[C@H]1CN(Cc3cccnc3)CC[C@H]1CC2=O.
What is the InChIKey of 2-[(4S,9R,22R,23S)-2,13-dioxo-7-(pyridin-3-ylmethyl)-19-oxa-1,7,12,27-tetrazatetracyclo[20.3.1.114,18.04,9]heptacosa-14(27),15,17-trien-23-yl]-N-propan-2-ylacetamide?
The InChIKey is BKARYTGKNPRTLU-LJWNLINESA-N. The full InChI is InChI=1S/C33H46N6O4/c1-23(2)36-30(40)17-25-10-15-39-22-28(25)11-16-43-31-7-3-6-29(37-31)33(42)35-13-8-27-21-38(14-9-26(27)18-32(39)41)20-24-5-4-12-34-19-24/h3-7,12,19,23,25-28H,8-11,13-18,20-22H2,1-2H3,(H,35,42)(H,36,40)/t25-,26-,27-,28-/m0/s1.
What are the key properties of 2-[(4S,9R,22R,23S)-2,13-dioxo-7-(pyridin-3-ylmethyl)-19-oxa-1,7,12,27-tetrazatetracyclo[20.3.1.114,18.04,9]heptacosa-14(27),15,17-trien-23-yl]-N-propan-2-ylacetamide?
2-[(4S,9R,22R,23S)-2,13-dioxo-7-(pyridin-3-ylmethyl)-19-oxa-1,7,12,27-tetrazatetracyclo[20.3.1.114,18.04,9]heptacosa-14(27),15,17-trien-23-yl]-N-propan-2-ylacetamide has a molecular weight of 590.77 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,9R,22R,23S)-2,13-dioxo-7-(pyridin-3-ylmethyl)-19-oxa-1,7,12,27-tetrazatetracyclo[20.3.1.114,18.04,9]heptacosa-14(27),15,17-trien-23-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 146117427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).