(5R,6S,7S)-6-N-benzyl-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C32H45N3O5 — CID 23896361

IUPAC(5R,6S,7S)-6-N-benzyl-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(Cc1ccccc1)C(=O)[C@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)N(CC=C)C(C)C)C23CC[C@]1(C)O3
InChIInChI=1S/C32H45N3O5/c1-6-18-33(22-24-14-10-8-11-15-24)28(37)25-26-29(38)35(20-12-9-13-21-36)27(30(39)34(19-7-2)23(3)4)32(26)17-16-31(25,5)40-32/h6-8,10-11,14-15,23,25-27,36H,1-2,9,12-13,16-22H2,3-5H3/t25-,26+,27?,31+,32?/m1/s1
InChIKeyJVURTSNGEVIWPP-MJOOVBJDSA-N
MW551.73 g/mol
LogP3.55
Rot. Bonds14

About (5R,6S,7S)-6-N-benzyl-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-6-N-benzyl-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23896361) has the molecular formula C32H45N3O5 and a molecular weight of 551.73 g/mol. Its IUPAC name is (5R,6S,7S)-6-N-benzyl-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6S,7S)-6-N-benzyl-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23896361
Molecular FormulaC32H45N3O5
Molecular Weight551.73 g/mol
Exact Mass551.34
IUPAC Name(5R,6S,7S)-6-N-benzyl-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(Cc1ccccc1)C(=O)[C@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)N(CC=C)C(C)C)C23CC[C@]1(C)O3
InChIInChI=1S/C32H45N3O5/c1-6-18-33(22-24-14-10-8-11-15-24)28(37)25-26-29(38)35(20-12-9-13-21-36)27(30(39)34(19-7-2)23(3)4)32(26)17-16-31(25,5)40-32/h6-8,10-11,14-15,23,25-27,36H,1-2,9,12-13,16-22H2,3-5H3/t25-,26+,27?,31+,32?/m1/s1
InChIKeyJVURTSNGEVIWPP-MJOOVBJDSA-N
XLogP3.55
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.73
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R,6S,7S)-6-N-benzyl-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Related Compounds

(5R,6S,7S)-2-N,6-N-dibenzyl-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868479
(5R,6R,7R)-6-N-benzyl-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980624
(5R,6R,7R)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980607
(5R,6R,7R)-6-N-benzyl-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23926638
pent-4-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23867141
(5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-benzyl-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924808
(5R,6S,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980360
(5R,6R,7R)-3-(3-hydroxypropyl)-6-N,7-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840729
(5R,6S,7S)-6-N-benzyl-3-(6-hydroxyhexyl)-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753440
(5R,6S,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782668
ethyl (5R,6R,7R)-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23809694
pent-4-enyl (5R,6R,7R)-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23978889

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-6-N-benzyl-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6S,7S)-6-N-benzyl-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23896361) is (5R,6S,7S)-6-N-benzyl-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6S,7S)-6-N-benzyl-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6S,7S)-6-N-benzyl-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(Cc1ccccc1)C(=O)[C@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)N(CC=C)C(C)C)C23CC[C@]1(C)O3.
What is the InChIKey of (5R,6S,7S)-6-N-benzyl-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is JVURTSNGEVIWPP-MJOOVBJDSA-N. The full InChI is InChI=1S/C32H45N3O5/c1-6-18-33(22-24-14-10-8-11-15-24)28(37)25-26-29(38)35(20-12-9-13-21-36)27(30(39)34(19-7-2)23(3)4)32(26)17-16-31(25,5)40-32/h6-8,10-11,14-15,23,25-27,36H,1-2,9,12-13,16-22H2,3-5H3/t25-,26+,27?,31+,32?/m1/s1.
What are the key properties of (5R,6S,7S)-6-N-benzyl-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6S,7S)-6-N-benzyl-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 551.73 g/mol, XLogP of 3.55, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S)-6-N-benzyl-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23896361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).