(1S,3S,5S)-5-methyl-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[(1R)-1-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C31H32N4O4S2 — CID 174197447

IUPAC(1S,3S,5S)-5-methyl-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[(1R)-1-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1C[C@]2(C)C[C@@H]2N1C(=O)CNC(=O)c1ccc2c(c1)Oc1ccccc1S2)c1cc2c(s1)CNCC2
InChIInChI=1S/C31H32N4O4S2/c1-17(25-12-18-9-10-32-15-26(18)41-25)34-30(38)20-13-31(2)14-27(31)35(20)28(36)16-33-29(37)19-7-8-24-22(11-19)39-21-5-3-4-6-23(21)40-24/h3-8,11-12,17,20,27,32H,9-10,13-16H2,1-2H3,(H,33,37)(H,34,38)/t17-,20+,27+,31-/m1/s1
InChIKeyIPYUTOWDJZIMRJ-MJUXVWRCSA-N
MW588.76 g/mol
LogP4.64
Rot. Bonds6

About (1S,3S,5S)-5-methyl-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[(1R)-1-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1S,3S,5S)-5-methyl-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[(1R)-1-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 174197447) has the molecular formula C31H32N4O4S2 and a molecular weight of 588.76 g/mol. Its IUPAC name is (1S,3S,5S)-5-methyl-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[(1R)-1-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1S,3S,5S)-5-methyl-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[(1R)-1-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID174197447
Molecular FormulaC31H32N4O4S2
Molecular Weight588.76 g/mol
Exact Mass588.19
IUPAC Name(1S,3S,5S)-5-methyl-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[(1R)-1-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1C[C@]2(C)C[C@@H]2N1C(=O)CNC(=O)c1ccc2c(c1)Oc1ccccc1S2)c1cc2c(s1)CNCC2
InChIInChI=1S/C31H32N4O4S2/c1-17(25-12-18-9-10-32-15-26(18)41-25)34-30(38)20-13-31(2)14-27(31)35(20)28(36)16-33-29(37)19-7-8-24-22(11-19)39-21-5-3-4-6-23(21)40-24/h3-8,11-12,17,20,27,32H,9-10,13-16H2,1-2H3,(H,33,37)(H,34,38)/t17-,20+,27+,31-/m1/s1
InChIKeyIPYUTOWDJZIMRJ-MJUXVWRCSA-N
XLogP4.64
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.76
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S,3S,5S)-5-methyl-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[(1R)-1-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Related Compounds

(3S,5R)-5-methyl-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-(pyrrolo[1,2-a]pyrazin-7-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 170962772
(1S,3S,5S)-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-5-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 170963453
(3S)-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carboxylic acid
CID 170962719
N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-(phenoxathiine-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 170163842
(2S,3R)-3-hydroxy-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 170962946
4-[[(5S)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-5-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethylcarbamoyl]pyrrolidin-3-yl]methoxy]butyl carbamate
CID 174209754
(2S,4R)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]-4-(triazol-1-ylmethyl)pyrrolidine-2-carboxamide
CID 170962785
N-[(4-methylthiophen-2-yl)methyl]-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide
CID 169198018
(1S,3S,5S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-5-methyl-2-[2-(5-phenylpentanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 163226032
(2S)-4-(4-aminobutoxymethyl)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
CID 170963255
(2S)-4-(4-aminobutoxymethyl)-1-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
CID 174210241
(1S,3S,5S)-5-methyl-2-[2-[[4-(3-phenyloxetan-3-yl)benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 163225688

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-5-methyl-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[(1R)-1-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1S,3S,5S)-5-methyl-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[(1R)-1-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 174197447) is (1S,3S,5S)-5-methyl-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[(1R)-1-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1S,3S,5S)-5-methyl-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[(1R)-1-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1S,3S,5S)-5-methyl-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[(1R)-1-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is C[C@@H](NC(=O)[C@@H]1C[C@]2(C)C[C@@H]2N1C(=O)CNC(=O)c1ccc2c(c1)Oc1ccccc1S2)c1cc2c(s1)CNCC2.
What is the InChIKey of (1S,3S,5S)-5-methyl-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[(1R)-1-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is IPYUTOWDJZIMRJ-MJUXVWRCSA-N. The full InChI is InChI=1S/C31H32N4O4S2/c1-17(25-12-18-9-10-32-15-26(18)41-25)34-30(38)20-13-31(2)14-27(31)35(20)28(36)16-33-29(37)19-7-8-24-22(11-19)39-21-5-3-4-6-23(21)40-24/h3-8,11-12,17,20,27,32H,9-10,13-16H2,1-2H3,(H,33,37)(H,34,38)/t17-,20+,27+,31-/m1/s1.
What are the key properties of (1S,3S,5S)-5-methyl-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[(1R)-1-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1S,3S,5S)-5-methyl-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[(1R)-1-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 588.76 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-5-methyl-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[(1R)-1-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 174197447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).