(3S,4aS,8aS)-2-[(2R,3S)-3-azido-2-hydroxy-4-(4-phenylthiophen-2-yl)butyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

C28H39N5O2S — CID 45103773

IUPAC(3S,4aS,8aS)-2-[(2R,3S)-3-azido-2-hydroxy-4-(4-phenylthiophen-2-yl)butyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1cc(-c2ccccc2)cs1)N=[N+]=[N-]
InChIInChI=1S/C28H39N5O2S/c1-28(2,3)30-27(35)25-14-20-11-7-8-12-21(20)16-33(25)17-26(34)24(31-32-29)15-23-13-22(18-36-23)19-9-5-4-6-10-19/h4-6,9-10,13,18,20-21,24-26,34H,7-8,11-12,14-17H2,1-3H3,(H,30,35)/t20-,21+,24-,25-,26+/m0/s1
InChIKeyCZQPMXOWCLLNBJ-UHUXJTDZSA-N
MW509.72 g/mol
LogP5.79
Rot. Bonds8

About (3S,4aS,8aS)-2-[(2R,3S)-3-azido-2-hydroxy-4-(4-phenylthiophen-2-yl)butyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

(3S,4aS,8aS)-2-[(2R,3S)-3-azido-2-hydroxy-4-(4-phenylthiophen-2-yl)butyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 45103773) has the molecular formula C28H39N5O2S and a molecular weight of 509.72 g/mol. Its IUPAC name is (3S,4aS,8aS)-2-[(2R,3S)-3-azido-2-hydroxy-4-(4-phenylthiophen-2-yl)butyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S,4aS,8aS)-2-[(2R,3S)-3-azido-2-hydroxy-4-(4-phenylthiophen-2-yl)butyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
PubChem CID45103773
Molecular FormulaC28H39N5O2S
Molecular Weight509.72 g/mol
Exact Mass509.28
IUPAC Name(3S,4aS,8aS)-2-[(2R,3S)-3-azido-2-hydroxy-4-(4-phenylthiophen-2-yl)butyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1cc(-c2ccccc2)cs1)N=[N+]=[N-]
InChIInChI=1S/C28H39N5O2S/c1-28(2,3)30-27(35)25-14-20-11-7-8-12-21(20)16-33(25)17-26(34)24(31-32-29)15-23-13-22(18-36-23)19-9-5-4-6-10-19/h4-6,9-10,13,18,20-21,24-26,34H,7-8,11-12,14-17H2,1-3H3,(H,30,35)/t20-,21+,24-,25-,26+/m0/s1
InChIKeyCZQPMXOWCLLNBJ-UHUXJTDZSA-N
XLogP5.79
TPSA101.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.72
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aS)-2-[(2R,3S)-3-azido-2-hydroxy-4-(4-phenylthiophen-2-yl)butyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S,4aS,8aS)-2-[(2R,3S)-3-azido-2-hydroxy-4-(4-phenylthiophen-2-yl)butyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 45103773) is (3S,4aS,8aS)-2-[(2R,3S)-3-azido-2-hydroxy-4-(4-phenylthiophen-2-yl)butyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S,4aS,8aS)-2-[(2R,3S)-3-azido-2-hydroxy-4-(4-phenylthiophen-2-yl)butyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S,4aS,8aS)-2-[(2R,3S)-3-azido-2-hydroxy-4-(4-phenylthiophen-2-yl)butyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1cc(-c2ccccc2)cs1)N=[N+]=[N-].
What is the InChIKey of (3S,4aS,8aS)-2-[(2R,3S)-3-azido-2-hydroxy-4-(4-phenylthiophen-2-yl)butyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The InChIKey is CZQPMXOWCLLNBJ-UHUXJTDZSA-N. The full InChI is InChI=1S/C28H39N5O2S/c1-28(2,3)30-27(35)25-14-20-11-7-8-12-21(20)16-33(25)17-26(34)24(31-32-29)15-23-13-22(18-36-23)19-9-5-4-6-10-19/h4-6,9-10,13,18,20-21,24-26,34H,7-8,11-12,14-17H2,1-3H3,(H,30,35)/t20-,21+,24-,25-,26+/m0/s1.
What are the key properties of (3S,4aS,8aS)-2-[(2R,3S)-3-azido-2-hydroxy-4-(4-phenylthiophen-2-yl)butyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
(3S,4aS,8aS)-2-[(2R,3S)-3-azido-2-hydroxy-4-(4-phenylthiophen-2-yl)butyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 509.72 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aS)-2-[(2R,3S)-3-azido-2-hydroxy-4-(4-phenylthiophen-2-yl)butyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 45103773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).