(5S,6R,7S)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentyl-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C25H35N3O4S — CID 23897160

IUPAC(5S,6R,7S)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentyl-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCCCCNC(=O)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@]3(C)CCC12S3
InChIInChI=1S/C25H35N3O4S/c1-3-4-8-14-26-22(31)20-25-13-12-24(2,33-25)18(19(25)23(32)28(20)15-9-16-29)21(30)27-17-10-6-5-7-11-17/h5-7,10-11,18-20,29H,3-4,8-9,12-16H2,1-2H3,(H,26,31)(H,27,30)/t18-,19+,20?,24+,25?/m1/s1
InChIKeyRFGPTBHTECHSRL-AXNNVGFCSA-N
MW473.64 g/mol
LogP2.80
Rot. Bonds10

About (5S,6R,7S)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentyl-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentyl-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23897160) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is (5S,6R,7S)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentyl-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6R,7S)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentyl-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23897160
Molecular FormulaC25H35N3O4S
Molecular Weight473.64 g/mol
Exact Mass473.23
IUPAC Name(5S,6R,7S)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentyl-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCCCCNC(=O)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@]3(C)CCC12S3
InChIInChI=1S/C25H35N3O4S/c1-3-4-8-14-26-22(31)20-25-13-12-24(2,33-25)18(19(25)23(32)28(20)15-9-16-29)21(30)27-17-10-6-5-7-11-17/h5-7,10-11,18-20,29H,3-4,8-9,12-16H2,1-2H3,(H,26,31)(H,27,30)/t18-,19+,20?,24+,25?/m1/s1
InChIKeyRFGPTBHTECHSRL-AXNNVGFCSA-N
XLogP2.80
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S,6S,7R)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N-pentyl-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897393
(5S,6R,7S)-2-N-butyl-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869233
(5S,6S,7R)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N-pentyl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925397
(5S,6S,7R)-2-N-(4-chlorophenyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754320
(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840948
(5S,6R,7S)-3-(4-hydroxybutyl)-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897135
(5S,6S,7R)-2-N-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897463
(5S,6S,7R)-2-N-cyclohexyl-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869474
(5S,6R,7S)-6-N-benzyl-2-N-(4-chlorophenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841006
(5S,6R,7S)-3-(3-hydroxypropyl)-4-oxo-2-N-pentyl-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952992
(5S,6S,7R)-2-N-butyl-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812372
(5S,6S,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869496

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentyl-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6R,7S)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentyl-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23897160) is (5S,6R,7S)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentyl-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5S,6R,7S)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentyl-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6R,7S)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentyl-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCCCNC(=O)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@]3(C)CCC12S3.
What is the InChIKey of (5S,6R,7S)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentyl-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is RFGPTBHTECHSRL-AXNNVGFCSA-N. The full InChI is InChI=1S/C25H35N3O4S/c1-3-4-8-14-26-22(31)20-25-13-12-24(2,33-25)18(19(25)23(32)28(20)15-9-16-29)21(30)27-17-10-6-5-7-11-17/h5-7,10-11,18-20,29H,3-4,8-9,12-16H2,1-2H3,(H,26,31)(H,27,30)/t18-,19+,20?,24+,25?/m1/s1.
What are the key properties of (5S,6R,7S)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentyl-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6R,7S)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentyl-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 473.64 g/mol, XLogP of 2.80, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7S)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentyl-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23897160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).