(5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C29H47N3O4S — CID 25092178

IUPAC(5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(CCC)C(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)N(CC=C)C(C)CCC)C23S[C@@H]1CC3C
InChIInChI=1S/C29H47N3O4S/c1-7-13-21(6)31(16-10-4)28(36)25-29-20(5)19-22(37-29)23(26(34)30(14-8-2)15-9-3)24(29)27(35)32(25)17-11-12-18-33/h8,10,20-25,33H,2,4,7,9,11-19H2,1,3,5-6H3/t20?,21?,22-,23+,24+,25?,29?/m1/s1
InChIKeyYCNSIFBYJQCFDI-NTWJVCQNSA-N
MW533.78 g/mol
LogP3.72
Rot. Bonds15

About (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 25092178) has the molecular formula C29H47N3O4S and a molecular weight of 533.78 g/mol. Its IUPAC name is (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID25092178
Molecular FormulaC29H47N3O4S
Molecular Weight533.78 g/mol
Exact Mass533.33
IUPAC Name(5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(CCC)C(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)N(CC=C)C(C)CCC)C23S[C@@H]1CC3C
InChIInChI=1S/C29H47N3O4S/c1-7-13-21(6)31(16-10-4)28(36)25-29-20(5)19-22(37-29)23(26(34)30(14-8-2)15-9-3)24(29)27(35)32(25)17-11-12-18-33/h8,10,20-25,33H,2,4,7,9,11-19H2,1,3,5-6H3/t20?,21?,22-,23+,24+,25?,29?/m1/s1
InChIKeyYCNSIFBYJQCFDI-NTWJVCQNSA-N
XLogP3.72
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.78
LogP ≤ 53.72
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 (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Related Compounds

prop-2-enyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25080538
(5S,6S,7R)-6-N-benzyl-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953883
(5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25085504
(5S,6S,7R)-6-N-benzyl-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953773
(5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25086173
hex-5-enyl (5S,6S,7R)-3-(5-hydroxypentyl)-9-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25092063
(5S,6R,7S)-2-N-butyl-3-(4-hydroxybutyl)-6-N,9-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25080660
(5S,6R,7S)-3-(4-hydroxybutyl)-6-N,9-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25083484
(5S,6S,7R)-2-N-butyl-3-(3-hydroxypropyl)-6-N,9-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25092721
(5S,6S,7R)-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 25083342
(5S,6S,7R)-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754875
(5S,6S,7R)-2-N-(2,5-dimethylphenyl)-3-(6-hydroxyhexyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953864

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 25092178) is (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(CCC)C(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)N(CC=C)C(C)CCC)C23S[C@@H]1CC3C.
What is the InChIKey of (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is YCNSIFBYJQCFDI-NTWJVCQNSA-N. The full InChI is InChI=1S/C29H47N3O4S/c1-7-13-21(6)31(16-10-4)28(36)25-29-20(5)19-22(37-29)23(26(34)30(14-8-2)15-9-3)24(29)27(35)32(25)17-11-12-18-33/h8,10,20-25,33H,2,4,7,9,11-19H2,1,3,5-6H3/t20?,21?,22-,23+,24+,25?,29?/m1/s1.
What are the key properties of (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 533.78 g/mol, XLogP of 3.72, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 25092178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).