(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

C35H47N5O4 — CID 146117394

IUPAC(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
SMILESO=C1NCC[C@H]2CN(Cc3ccccc3)CC[C@H]2CC(=O)N2CC[C@@H](CC(=O)N3CCCC3)[C@@H](CCOc3cccc1n3)C2
InChIInChI=1S/C35H47N5O4/c41-33(39-16-4-5-17-39)21-28-13-19-40-25-30(28)14-20-44-32-10-6-9-31(37-32)35(43)36-15-11-29-24-38(18-12-27(29)22-34(40)42)23-26-7-2-1-3-8-26/h1-3,6-10,27-30H,4-5,11-25H2,(H,36,43)/t27-,28-,29-,30-/m0/s1
InChIKeyHTFOFRJLXGENAC-KRCBVYEFSA-N
MW601.79 g/mol
LogP3.99
Rot. Bonds4

About (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

(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 (PubChem CID 146117394) has the molecular formula C35H47N5O4 and a molecular weight of 601.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146117394
Molecular FormulaC35H47N5O4
Molecular Weight601.79 g/mol
Exact Mass601.36
IUPAC Name(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
SMILESO=C1NCC[C@H]2CN(Cc3ccccc3)CC[C@H]2CC(=O)N2CC[C@@H](CC(=O)N3CCCC3)[C@@H](CCOc3cccc1n3)C2
InChIInChI=1S/C35H47N5O4/c41-33(39-16-4-5-17-39)21-28-13-19-40-25-30(28)14-20-44-32-10-6-9-31(37-32)35(43)36-15-11-29-24-38(18-12-27(29)22-34(40)42)23-26-7-2-1-3-8-26/h1-3,6-10,27-30H,4-5,11-25H2,(H,36,43)/t27-,28-,29-,30-/m0/s1
InChIKeyHTFOFRJLXGENAC-KRCBVYEFSA-N
XLogP3.99
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.79
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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
(10R,12S,17S,18R)-10-[(1-benzyltriazol-4-yl)methoxy]-17-(2-oxo-2-piperidin-1-ylethyl)-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaene-7,13-dione
CID 146117446
(6S,15R,20S)-17-[(3-methoxyphenyl)methyl]-1'-(2-phenoxyacetyl)spiro[2,8,12,17,23-pentazatetracyclo[21.2.2.02,6.015,20]heptacosane-9,4'-piperidine]-7,11,22-trione
CID 146116628
2-[(4-chlorophenyl)methyl]-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
CID 134787823
(4aS,9aS)-2-benzyl-7-[(4-methoxyphenyl)methyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 163143178
2-benzyl-1,3,3a,4,6,7,8,8a-octahydropyrrolo[3,4-d]azepin-5-one
CID 58266913
(1-benzylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone
CID 67294243
[(3R)-1-benzylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 756196
azepan-1-yl-[(3R)-1-benzylpiperidin-3-yl]methanone
CID 756185
2-[(1R,5S)-3-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-pyrrolidin-1-ylethanone;bis(2,2,2-trifluoroacetic acid)
CID 155851010
1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride
CID 53350851
2-[(2,6-dimethyl-4-pyridinyl)methyl]-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
CID 134789326

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1NCC[C@H]2CN(Cc3ccccc3)CC[C@H]2CC(=O)N2CC[C@@H](CC(=O)N3CCCC3)[C@@H](CCOc3cccc1n3)C2.
What is the InChIKey of (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?
The InChIKey is HTFOFRJLXGENAC-KRCBVYEFSA-N. The full InChI is InChI=1S/C35H47N5O4/c41-33(39-16-4-5-17-39)21-28-13-19-40-25-30(28)14-20-44-32-10-6-9-31(37-32)35(43)36-15-11-29-24-38(18-12-27(29)22-34(40)42)23-26-7-2-1-3-8-26/h1-3,6-10,27-30H,4-5,11-25H2,(H,36,43)/t27-,28-,29-,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 601.79 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146117394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).