(5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C30H48N4O5S — CID 23754021

IUPAC(5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(C)C(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)CC(C)C)C(C(=O)N(CC=C)CCN3CCOCC3)C23CC[C@]1(C)S3
InChIInChI=1S/C30H48N4O5S/c1-7-11-31(6)26(36)23-24-27(37)34(22(20-35)19-21(3)4)25(30(24)10-9-29(23,5)40-30)28(38)33(12-8-2)14-13-32-15-17-39-18-16-32/h7-8,21-25,35H,1-2,9-20H2,3-6H3/t22-,23-,24+,25?,29+,30?/m1/s1
InChIKeyVZHMUQSCVXUOPB-VGBIPRIWSA-N
MW576.80 g/mol
LogP1.87
Rot. Bonds13

About (5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23754021) has the molecular formula C30H48N4O5S and a molecular weight of 576.80 g/mol. Its IUPAC name is (5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23754021
Molecular FormulaC30H48N4O5S
Molecular Weight576.80 g/mol
Exact Mass576.33
IUPAC Name(5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(C)C(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)CC(C)C)C(C(=O)N(CC=C)CCN3CCOCC3)C23CC[C@]1(C)S3
InChIInChI=1S/C30H48N4O5S/c1-7-11-31(6)26(36)23-24-27(37)34(22(20-35)19-21(3)4)25(30(24)10-9-29(23,5)40-30)28(38)33(12-8-2)14-13-32-15-17-39-18-16-32/h7-8,21-25,35H,1-2,9-20H2,3-6H3/t22-,23-,24+,25?,29+,30?/m1/s1
InChIKeyVZHMUQSCVXUOPB-VGBIPRIWSA-N
XLogP1.87
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.80
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23754021) is (5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(C)C(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)CC(C)C)C(C(=O)N(CC=C)CCN3CCOCC3)C23CC[C@]1(C)S3.
What is the InChIKey of (5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is VZHMUQSCVXUOPB-VGBIPRIWSA-N. The full InChI is InChI=1S/C30H48N4O5S/c1-7-11-31(6)26(36)23-24-27(37)34(22(20-35)19-21(3)4)25(30(24)10-9-29(23,5)40-30)28(38)33(12-8-2)14-13-32-15-17-39-18-16-32/h7-8,21-25,35H,1-2,9-20H2,3-6H3/t22-,23-,24+,25?,29+,30?/m1/s1.
What are the key properties of (5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 576.80 g/mol, XLogP of 1.87, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23754021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).